-
1
-
-
2342430094
-
New Developments in Molecular Orbital Theory
-
C. C. J. Roothaan, Rev. Mod. Phys., 23, 69 (1951). New Developments in Molecular Orbital Theory.
-
(1951)
Rev. Mod. Phys
, vol.23
, pp. 69
-
-
Roothaan, C.C.J.1
-
3
-
-
11644266970
-
Electronic Population Analysis on LCAO-MO Molecular Wavefunctions. I
-
R. S. Mulliken, J. Chem. Phys., 23, 1833 (1955). Electronic Population Analysis on LCAO-MO Molecular Wavefunctions. I.
-
(1955)
J. Chem. Phys
, vol.23
, pp. 1833
-
-
Mulliken, R.S.1
-
4
-
-
36849130718
-
Electronic Population Analysis on LCAO-MO Molecular Wavefunctions. II. Overlap Populations, Bond Orders, and Covalent Bond Energies
-
R. S. Mulliken, J. Chem. Phys., 23, 1841 (1955). Electronic Population Analysis on LCAO-MO Molecular Wavefunctions. II. Overlap Populations, Bond Orders, and Covalent Bond Energies.
-
(1955)
J. Chem. Phys
, vol.23
, pp. 1841
-
-
Mulliken, R.S.1
-
5
-
-
36849131261
-
Electronic Population Analysis on LCAO-MO Molecular Wavefunctions. III. Effects of Hybridization on Overlap and Gross AO Populations
-
R. S. Mulliken, J. Chem. Phys., 23, 2338 (1955). Electronic Population Analysis on LCAO-MO Molecular Wavefunctions. III. Effects of Hybridization on Overlap and Gross AO Populations.
-
(1955)
J. Chem. Phys
, vol.23
, pp. 2338
-
-
Mulliken, R.S.1
-
6
-
-
0041555242
-
Electronic Population Analysis on LCAO-MO Molecular Wavefunctions. IV. Bonding and Antibonding in LCAO and Valence Bond Theories
-
R. S. Mulliken, J. Chem. Phys., 23, 2343 (1955). Electronic Population Analysis on LCAO-MO Molecular Wavefunctions. IV. Bonding and Antibonding in LCAO and Valence Bond Theories.
-
(1955)
J. Chem. Phys
, vol.23
, pp. 2343
-
-
Mulliken, R.S.1
-
7
-
-
0000661243
-
Charge, Bond Order, and Valence in the ab initio SCF Theory
-
I. Mayer, Chem. Phys. Lett., 97, 270 (1983). Charge, Bond Order, and Valence in the ab initio SCF Theory.
-
(1983)
Chem. Phys. Lett
, vol.97
, pp. 270
-
-
Mayer, I.1
-
8
-
-
0000935504
-
Comments on the Quantum Theory of Valence and Bonding: Choosing Between Alternative Definitions
-
I. Mayer, Chem. Phys. Lett., 110, 440 (1984). Comments on the Quantum Theory of Valence and Bonding: Choosing Between Alternative Definitions.
-
(1984)
Chem. Phys. Lett
, vol.110
, pp. 440
-
-
Mayer, I.1
-
9
-
-
36849131708
-
Criteria for the Construction of Good Self-Consistent-Field Molecular Orbital Wavefunctions and the Significance of LCAO-MO Population Analysis
-
R. S. Mulliken, J. Chem. Phys., 36, 3428 (1962). Criteria for the Construction of Good Self-Consistent-Field Molecular Orbital Wavefunctions and the Significance of LCAO-MO Population Analysis.
-
(1962)
J. Chem. Phys
, vol.36
, pp. 3428
-
-
Mulliken, R.S.1
-
10
-
-
36148995600
-
Natural Population Analysis
-
A. E. Reed, R. B. Weinstock, and F. Weinhold, J. Chem. Phys., 83, 735 (1985). Natural Population Analysis.
-
(1985)
J. Chem. Phys
, vol.83
, pp. 735
-
-
Reed, A.E.1
Weinstock, R.B.2
Weinhold, F.3
-
11
-
-
4243333196
-
On the Orthogonality Problem
-
P.-O. Lowdin, Adv. Quantum Chem., 5, 185 (1970). On the Orthogonality Problem.
-
(1970)
Adv. Quantum Chem
, vol.5
, pp. 185
-
-
Lowdin, P.-O.1
-
12
-
-
0001719110
-
On the Problem of Defining the Charge on an Atom in a Molecule
-
L. C. Cusachs and P. Politzer, Chem. Phys. Lett, 1, 529 (1968). On the Problem of Defining the Charge on an Atom in a Molecule.
-
(1968)
Chem. Phys. Lett
, vol.1
, pp. 529
-
-
Cusachs, L.C.1
Politzer, P.2
-
13
-
-
0000777976
-
On the Quantum Theory of Valence and Bonding from the Ab Initio Standpoint
-
M. A. Natiello and J. A. Medrano, Chem. Phys. Lett, 105, 180 (1984). On the Quantum Theory of Valence and Bonding from the Ab Initio Standpoint.
-
(1984)
Chem. Phys. Lett
, vol.105
, pp. 180
-
-
Natiello, M.A.1
Medrano, J.A.2
-
14
-
-
25044481187
-
Reply to "Com-ments on the Quantum Theory of Valence and Bonding: Choosing Between Alternative Definitions."
-
M. A. Natiello and J. A. Medrano, Chem. Phys. Lett., 110, 445 (1984). Reply to "Com-ments on the Quantum Theory of Valence and Bonding: Choosing Between Alternative Definitions.".
-
(1984)
Chem. Phys. Lett
, vol.110
, pp. 445
-
-
Natiello, M.A.1
Medrano, J.A.2
-
16
-
-
0009088558
-
Classical Chemical Concepts from Ab Initio SCF Calculations
-
J. Baker, Theor. Chim. Acta, 68, 221 (1985). Classical Chemical Concepts from Ab Initio SCF Calculations.
-
(1985)
Theor. Chim. Acta
, vol.68
, pp. 221
-
-
Baker, J.1
-
17
-
-
36549103221
-
Natural Localized Molecular Orbitals
-
A. E. Reed and F. Weinhold, J. Chem. Phys., 83, 1736 (1985). Natural Localized Molecular Orbitals.
-
(1985)
J. Chem. Phys
, vol.83
, pp. 1736
-
-
Reed, A.E.1
Weinhold, F.2
-
18
-
-
0011083499
-
Intermolecular Interactions from a Natural Bond Orbital, Donor-Acceptor Viewpoint
-
A. E. Reed, L. A. Curtiss, and F. Weinhold, Chem. Rev., 88, 899 (1988). Intermolecular Interactions from a Natural Bond Orbital, Donor-Acceptor Viewpoint.
-
(1988)
Chem. Rev
, vol.88
, pp. 899
-
-
Reed, A.E.1
Curtiss, L.A.2
Weinhold, F.3
-
19
-
-
24544432103
-
Quantum Theory of Many-Particle Systems. I. Physical Interpretation by Means of Density Matrices, Natural Spin Orbitals, and Convergence Problems in the Method of Configuration Interaction
-
P.-O. Lowdin, Phys. Rev., 97, 1474 (1955). Quantum Theory of Many-Particle Systems. I. Physical Interpretation by Means of Density Matrices, Natural Spin Orbitals, and Convergence Problems in the Method of Configuration Interaction.
-
(1955)
Phys. Rev
, vol.97
, pp. 1474
-
-
Lowdin, P.-O.1
-
23
-
-
36749116113
-
Natural Bond Orbital Analysis of Near-Hartree-Fock Water Dimer
-
A. E. Reed and F. Weinhold, J. Chem. Phys., 78, 4066 (1983). Natural Bond Orbital Analysis of Near-Hartree-Fock Water Dimer.
-
(1983)
J. Chem. Phys
, vol.78
, pp. 4066
-
-
Reed, A.E.1
Weinhold, F.2
-
24
-
-
79952177721
-
-
Gaussian, Inc., Pittsburgh, PA
-
M. Frisch, M. Head-Gordon, G. W. Trucks, J. B. Foresman, H. B. Schlegel, K. Raghavachari, M. Robb, J. S. Binkley, C. Gonzalez, D.J. DeFrees, D. Fox, R. A. Whiteside, R. Seeger, C. F. Melius, J. Baker, R. L. Martin, L. R. Kahn, J. J. P. Stewart, S. Topiol, and J. A. Pople, GAUSSIAN, Gaussian, Inc., Pittsburgh, PA.
-
GAUSSIAN
-
-
Frisch, M.1
Head-Gordon, M.2
Trucks, G.W.3
Foresman, J.B.4
Schlegel, H.B.5
Raghavachari, K.6
Robb, M.7
Binkley, J.S.8
Gonzalez, C.9
DeFrees, D.J.10
Fox, D.11
Whiteside, R.A.12
Seeger, R.13
Melius, C.F.14
Baker, J.15
Martin, R.L.16
Kahn, L.R.17
Stewart, J.J.P.18
Topiol, S.19
Pople, J.A.20
more..
-
25
-
-
34250540513
-
An Investigation of Defini-tions of the Charge of an Atom in a Molecule
-
E. W. Stout and P. Politzer, Theor. Chim. Acta, 12, 379 (1968). An Investigation of Defini-tions of the Charge of an Atom in a Molecule.
-
(1968)
Theor. Chim. Acta
, vol.12
, pp. 379
-
-
Stout, E.W.1
Politzer, P.2
-
26
-
-
37049139497
-
Calculation of Effective Atomic Charges from Molecular Orbital Wavefunctions
-
G. Doggett, J. Chem. Soc. (A), 229 (1969). Calculation of Effective Atomic Charges from Molecular Orbital Wavefunctions.
-
(1969)
J. Chem. Soc. (A)
, vol.229
-
-
Doggett, G.1
-
27
-
-
36849109127
-
Electronic Population Analysis of Molecu-lar Wavefunctions
-
E. R. Davidson, J. Chem. Phys., 46, 3320 (1967). Electronic Population Analysis of Molecu-lar Wavefunctions.
-
(1967)
J. Chem. Phys
, vol.46
, pp. 3320
-
-
Davidson, E.R.1
-
28
-
-
84943963928
-
Quantum Theory of Chemical Valence Concepts. I. Definition of the Charge on an Atom in a Molecule and of Occupation Numbers for Electron Density Shared Between Atoms
-
K. R. Roby, Mol. Phys., 27, 81 (1974). Quantum Theory of Chemical Valence Concepts. I. Definition of the Charge on an Atom in a Molecule and of Occupation Numbers for Electron Density Shared Between Atoms.
-
(1974)
Mol. Phys
, vol.27
, pp. 81
-
-
Roby, K.R.1
-
29
-
-
0002254462
-
Quantum Theory of Atoms in Molecules-Dalton Revisited
-
R. F. W. Bader and T. T. Nguyen-Dang, Adv. Quantum Chem., 14, 63 (1981). Quantum Theory of Atoms in Molecules-Dalton Revisited.
-
(1981)
Adv. Quantum Chem
, vol.14
, pp. 63
-
-
Bader, R.F.W.1
Nguyen-Dang, T.T.2
-
31
-
-
0345401784
-
A Quantum Theory of Molecular Structure and Its Applications
-
R. F. W. Bader, Chem. Rev., 91, 893 (1991). A Quantum Theory of Molecular Structure and Its Applications.
-
(1991)
Chem. Rev
, vol.91
, pp. 893
-
-
Bader, R.F.W.1
-
32
-
-
0001011577
-
Quantum Topology of Molecular Charge Distributions
-
R. F. W. Bader, S. G. Anderson, and A. J. Duke, J. Am. Chem. Soc, 101, 1389 (1979). Quantum Topology of Molecular Charge Distributions.
-
(1979)
J. Am. Chem. Soc
, vol.101
, pp. 1389
-
-
Bader, R.F.W.1
Anderson, S.G.2
Duke, A.J.3
-
33
-
-
0001620631
-
Definition of Bond Paths and Bond Directions in Terms of the Molecular Charge Distribution
-
G. R. Runtz, R. F. W. Bader, and R. R. Messer, Can. J. Chem., 55, 3040 (1977). Definition of Bond Paths and Bond Directions in Terms of the Molecular Charge Distribution.
-
(1977)
Can. J. Chem
, vol.55
, pp. 3040
-
-
Runtz, G.R.1
Bader, R.F.W.2
Messer, R.R.3
-
34
-
-
0002928871
-
Atoms in Molecules
-
R. F. W. Bader, Ace. Chem. Res., 18, 9 (1985). Atoms in Molecules.
-
(1985)
Ace. Chem. Res
, vol.18
, pp. 9
-
-
Bader, R.F.W.1
-
35
-
-
84986513726
-
Calculation of the Average Properties of Atoms in Molecules
-
F. W. Biegler-Konig, R. F. W. Bader, and T. H. Tang, J. Comput. Chem., 3, 317 (1982). Calculation of the Average Properties of Atoms in Molecules.
-
(1982)
J. Comput. Chem
, vol.3
, pp. 317
-
-
Biegler-Konig, F.W.1
Bader, R.F.W.2
Tang, T.H.3
-
36
-
-
0020091378
-
Properties of Atoms and Bonds in Hydrocarbon Molecules
-
R. F. W. Bader, T. H. Tang, Y. Tal, and F. W. Biegler-Konig, Am. Chem. Soc, 104, 946 (1982). Properties of Atoms and Bonds in Hydrocarbon Molecules.
-
(1982)
Am. Chem. Soc
, vol.104
, pp. 946
-
-
Bader, R.F.W.1
Tang, T.H.2
Tal, Y.3
Biegler-Konig, F.W.4
-
37
-
-
0020793405
-
Description of Conjugation and Hyperconjugation in Terms of Electron Distributions
-
R. F. W. Bader, T. S. Slee, D. Cremer, and E. Kraka, J. Am. Chem. Soc, 105, 5061 (1983). Description of Conjugation and Hyperconjugation in Terms of Electron Distributions.
-
(1983)
J. Am. Chem. Soc
, vol.105
, pp. 5061
-
-
Bader, R.F.W.1
Slee, T.S.2
Cremer, D.3
Kraka, E.4
-
38
-
-
0004087867
-
-
J. F. Liebman and A. Green-berg, Eds., VCH Publishers, New York, Structure and Bonding in Compounds Containing Cyclopropane Rings
-
T. S. Slee, in Modern Models of Bonding and Derealization, J. F. Liebman and A. Green-berg, Eds., VCH Publishers, New York, 1988, pp. 63-114. Structure and Bonding in Compounds Containing Cyclopropane Rings.
-
(1988)
in Modern Models of Bonding and Derealization
, pp. 63-114
-
-
Slee, T.S.1
-
39
-
-
0000971523
-
A Description of the Chemi-cal Bond in Terms of Local Properties of Electron Density and Energy
-
D. Cremer and E. Kraka, Croat. Chim. Acta, 57, 1259 (1984). A Description of the Chemi-cal Bond in Terms of Local Properties of Electron Density and Energy.
-
(1984)
Croat. Chim. Acta
, vol.57
, pp. 1259
-
-
Cremer, D.1
Kraka, E.2
-
40
-
-
84988099162
-
Topological Electron Density of Phos-phines, Phosphaalkenes and Phosphaalkynes
-
S. M. Bachrach, J. Comput. Chem., 10, 392 (1989). Topological Electron Density of Phos-phines, Phosphaalkenes and Phosphaalkynes.
-
(1989)
J. Comput. Chem
, vol.10
, pp. 392
-
-
Bachrach, S.M.1
-
41
-
-
0002535062
-
Topological Electron Density Analysis of Halogen-Substituted Phosphirenes
-
S. M. Bachrach, J. Mol. Struct. (THEOCHEM), 255, 207 (1992). Topological Electron Density Analysis of Halogen-Substituted Phosphirenes.
-
(1992)
J. Mol. Struct. (THEOCHEM)
, vol.255
, pp. 207
-
-
Bachrach, S.M.1
-
42
-
-
0001292101
-
Covalent Bond Orders in the Topological Theory of Atoms in Molecules
-
J. Cioslowski and S. T. Mixon, J. Am. Chem. Soc, 113, 4142 (1991). Covalent Bond Orders in the Topological Theory of Atoms in Molecules.
-
(1991)
J. Am. Chem. Soc
, vol.113
, pp. 4142
-
-
Cioslowski, J.1
Mixon, S.T.2
-
43
-
-
0008857893
-
Theoretical Determination of Molecular Structure and Conformation. 15. Three-Membered Rings: Bent Bonds, Ring Strain, and Surface Derealization
-
D. Cremer and E. Kraka, J. Am. Chem. Soc, 107, 3800 (1985). Theoretical Determination of Molecular Structure and Conformation. 15. Three-Membered Rings: Bent Bonds, Ring Strain, and Surface Derealization.
-
(1985)
J. Am. Chem. Soc
, vol.107
, pp. 3800
-
-
Cremer, D.1
Kraka, E.2
-
44
-
-
36549095696
-
The Characterization of Atomic Interactions
-
R. F. W. Bader and H. Essen, Chem. Phys., 80, 1943 (1984). The Characterization of Atomic Interactions.
-
(1984)
Chem. Phys
, vol.80
, pp. 1943
-
-
Bader, R.F.W.1
Essen, H.2
-
45
-
-
0347858842
-
Bonded and Nonbonded Charge Concentrations and Their Relation to Molecular Geometry and Reactivity
-
R. F. W. Bader, P. J. MacDougall, and C. D. H. Lau, J. Am. Chem. Soc, 106, 1594 (1984). Bonded and Nonbonded Charge Concentrations and Their Relation to Molecular Geometry and Reactivity.
-
(1984)
J. Am. Chem. Soc
, vol.106
, pp. 1594
-
-
Bader, R.F.W.1
MacDougall, P.J.2
Lau, C.D.H.3
-
46
-
-
0018735678
-
PROJ: A Program for Calculating the Electron Projection Function
-
J. B. Collins, A. Streirwieser, and J. M. McKelvey, Comput. Chem., 3, 79 (1979). PROJ: A Program for Calculating the Electron Projection Function.
-
(1979)
Comput. Chem
, vol.3
, pp. 79
-
-
Collins, J.B.1
Streirwieser, A.2
McKelvey, J.M.3
-
47
-
-
0018390322
-
Integrated Spatial Electron Populations in Molecules: The Electron Projection Function
-
A. Streirwieser, J. B. Collins, J. M. McKelvey, D. Grier, J. Sender, and A. G. Toczko, Proc Natl. Acad. Sci. U.S.A., 76, 2499 (1979). Integrated Spatial Electron Populations in Molecules: The Electron Projection Function.
-
(1979)
Proc Natl. Acad. Sci. U.S.A
, vol.76
, pp. 2499
-
-
Streirwieser, A.1
Collins, J.B.2
McKelvey, J.M.3
Grier, D.4
Sender, J.5
Toczko, A.G.6
-
48
-
-
84986520414
-
PRODEN: A New Program for Calculating Integrated Projected Populations
-
D. K. Agrafiotis, B. Tansy, and A. Streitwieser, J. Comput. Chem., 11, 1101 (1990). PRODEN: A New Program for Calculating Integrated Projected Populations.
-
(1990)
J. Comput. Chem
, vol.11
, pp. 1101
-
-
Agrafiotis, D.K.1
Tansy, B.2
Streitwieser, A.3
-
49
-
-
0000005244
-
General and Unique Partitioning of Molecu-lar Electronic Properties into Atomic Contributions
-
J. Cioslowski, Phys. Rev. Lett., 62, 1469 (1989). General and Unique Partitioning of Molecu-lar Electronic Properties into Atomic Contributions.
-
(1989)
Phys. Rev. Lett
, vol.62
, pp. 1469
-
-
Cioslowski, J.1
-
50
-
-
33845185172
-
A New Population Analysis Based on Atomic Polar Tensors
-
J. Cioslowski, J. Am. Chem. Soc, 111, 8333 (1989). A New Population Analysis Based on Atomic Polar Tensors.
-
(1989)
J. Am. Chem. Soc
, vol.111
, pp. 8333
-
-
Cioslowski, J.1
-
51
-
-
36849113883
-
Force Constants and Dipole-Moment Derivatives of Molecules from Perturbed Hartree-Fock Calculations
-
J. Gerratt and I. M. Mills, J. Chem. Phys., 49, 1719 (1968). Force Constants and Dipole-Moment Derivatives of Molecules from Perturbed Hartree-Fock Calculations.
-
(1968)
J. Chem. Phys
, vol.49
, pp. 1719
-
-
Gerratt, J.1
Mills, I.M.2
-
52
-
-
0000561939
-
-
9, 745 (1988). Representation of the Molecular Electro-static Potential by Atomic Multipole and Bond Dipole Models. See also, D. E. Williams, in Reviews in Computational Chemistry, K. B. Lipkowitz and D. B. Boyd, Eds., VCH Publishers, New York, Net Atomic Charge and Multipole Models for the Ab Initio Molecular Electric Potential
-
D. E. Williams, J. Comput. Chem., 9, 745 (1988). Representation of the Molecular Electro-static Potential by Atomic Multipole and Bond Dipole Models. See also, D. E. Williams, in Reviews in Computational Chemistry, Vol. 2, K. B. Lipkowitz and D. B. Boyd, Eds., VCH Publishers, New York, 1991, pp. 219-271. Net Atomic Charge and Multipole Models for the Ab Initio Molecular Electric Potential.
-
(1991)
J. Comput. Chem
, vol.2
, pp. 219-271
-
-
Williams, D.E.1
-
53
-
-
84986513563
-
Representation of the Molecular Electrostatic Potential by a Net Atomic Charge Model
-
S. R. Cox and D. E. Williams, J. Comput. Chem., 2, 304 (1981). Representation of the Molecular Electrostatic Potential by a Net Atomic Charge Model.
-
(1981)
J. Comput. Chem
, vol.2
, pp. 304
-
-
Cox, S.R.1
Williams, D.E.2
-
54
-
-
84986468608
-
An Approach to Comput-ing Electrostatic Charges for Molecules
-
U. C. Singh and P. A. Kollman, J. Comput. Chem., 5, 129 (1984). An Approach to Comput-ing Electrostatic Charges for Molecules.
-
(1984)
J. Comput. Chem
, vol.5
, pp. 129
-
-
Singh, U.C.1
Kollman, P.A.2
-
55
-
-
84988098098
-
Atomic Charges Derived from Electrostatic Potentials: A Detailed Study
-
L. E. Chirlian and M. M. Francl, Comput. Chem., 8, 894 (1987). Atomic Charges Derived from Electrostatic Potentials: A Detailed Study.
-
(1987)
Comput. Chem
, vol.8
, pp. 894
-
-
Chirlian, L.E.1
Francl, M.M.2
-
56
-
-
84986513567
-
Determining Atom-Centered Monopoles from Molecular Electrostatic Potentials. The Need for High Sampling Density in Formamide Conformational Analysis
-
C. M. Breneman and K. B. Wiberg, J. Comput. Chem., 11, 361 (1990). Determining Atom-Centered Monopoles from Molecular Electrostatic Potentials. The Need for High Sampling Density in Formamide Conformational Analysis.
-
(1990)
J. Comput. Chem
, vol.11
, pp. 361
-
-
Breneman, C.M.1
Wiberg, K.B.2
-
57
-
-
84986492477
-
Atomic Charges from Semiempirical Methods
-
B. H. Besler, K. M. Merz, and P. A. Kollman, J. Comput. Chem., 11, 431 (1990). Atomic Charges from Semiempirical Methods.
-
(1990)
J. Comput. Chem
, vol.11
, pp. 431
-
-
Besler, B.H.1
Merz, K.M.2
Kollman, P.A.3
-
58
-
-
84986531941
-
Analysis of a Large Data Base of Electrosta-tic Potential Derived Atomic Charges
-
K. M. Merz, J. Comput. Chem., 13, 749 (1992). Analysis of a Large Data Base of Electrosta-tic Potential Derived Atomic Charges.
-
(1992)
J. Comput. Chem
, vol.13
, pp. 749
-
-
Merz, K.M.1
-
59
-
-
36849104819
-
-
Comparison of Two Atomic Charge Definitions, as Applied to the Hydrogen Fluoride Molecule
-
P. Politzer and R. S. Mulliken, J. Chem. Phys., 55, 5135 (1971). Comparison of Two Atomic Charge Definitions, as Applied to the Hydrogen Fluoride Molecule.
-
(1971)
J. Chem. Phys
, vol.55
, pp. 5135
-
-
Politzer, P.1
Mulliken, R.S.2
-
60
-
-
84873055189
-
-
Wiley, New York
-
W. J. Hehre, L. Radom, P. v. R. Schlever, and J. A. Pople, Ab Initio Molecular Orbital Theory, Wiley, New York, 1986.
-
(1986)
Ab Initio Molecular Orbital Theory
-
-
Hehre, W.J.1
Radom, L.2
Schlever, P.V.R.3
Pople, J.A.4
-
61
-
-
84902854957
-
Effect of Basis Set on Electron Populations Calculated by Using Bader's Criterion for Partitioning Electron Density Between Atoms. For an interpretation of NMR data, see H. Boaz, Tetrahedron Lett., 55 (1973). Separable Contributions of Induction and Polarization to the Chemical Shift. I. Symmetrical, Saturated Hydrocarbons Having No Internal Rotation
-
K. B. Wiberg and J. J. Wendoloski, Proc. Natl. Acad. Sci. U.S.A., 78, 6561 (1981). Effect of Basis Set on Electron Populations Calculated by Using Bader's Criterion for Partitioning Electron Density Between Atoms. For an interpretation of NMR data, see H. Boaz, Tetrahedron Lett., 55 (1973). Separable Contributions of Induction and Polarization to the Chemical Shift. I. Symmetrical, Saturated Hydrocarbons Having No Internal Rotation.
-
(1981)
Proc. Natl. Acad. Sci. U.S.A
, vol.78
, pp. 6561
-
-
Wiberg, K.B.1
Wendoloski, J.J.2
-
62
-
-
33748657258
-
Theoretical Analysis of Hydrocarbon Properties. 2. Additivity of Group Properties and the Origin of Strain Energy
-
K. B. Wiberg, R. F. W. Bader, and C. D. H. Lau, J. Am. Chem. Soc, 109, 1001 (1987). Theoretical Analysis of Hydrocarbon Properties. 2. Additivity of Group Properties and the Origin of Strain Energy.
-
(1987)
J. Am. Chem. Soc
, vol.109
, pp. 1001
-
-
Wiberg, K.B.1
Bader, R.F.W.2
Lau, C.D.H.3
-
63
-
-
0001517494
-
Charge Partitioning by Zero-Flux Surfaces: The Acidities and Basicities of Simple Aliphatic Alcohols and Amines
-
N. C. J. Stutchbury and D. L. Cooper, Chem. Phys., 79, 4967 (1983). Charge Partitioning by Zero-Flux Surfaces: The Acidities and Basicities of Simple Aliphatic Alcohols and Amines.
-
(1983)
Chem. Phys
, vol.79
, pp. 4967
-
-
Stutchbury, N.C.J.1
Cooper, D.L.2
-
64
-
-
84988052083
-
Application of Various Population Methods to Some Oxygenated Compounds
-
S. M. Bachrach and A. Streitwieser, J. Comput. Chem., 10, 514 (1989). Application of Various Population Methods to Some Oxygenated Compounds.
-
(1989)
J. Comput. Chem
, vol.10
, pp. 514
-
-
Bachrach, S.M.1
Streitwieser, A.2
-
65
-
-
0042135069
-
Effect of Electron Correlation on Atomic Electron Populations
-
J. E. Carpenter, M. P. McGrath, and W. J. Hehre, J. Am. Chem. Soc, 111, 6154 (1989). Effect of Electron Correlation on Atomic Electron Populations.
-
(1989)
J. Am. Chem. Soc
, vol.111
, pp. 6154
-
-
Carpenter, J.E.1
McGrath, M.P.2
Hehre, W.J.3
-
66
-
-
0005833455
-
Application of the GAPT Population Analysis to Some Organic Molecules and Transition Structures
-
J. Cioslowski, T. Hamilton, G. Scuseria, B. A. Hess, J. Hu, L. J. Schaad, and M. Dupuis, J. Am. Chem. Soc, 112, 4183 (1990). Application of the GAPT Population Analysis to Some Organic Molecules and Transition Structures.
-
(1990)
J. Am. Chem. Soc
, vol.112
, pp. 4183
-
-
Cioslowski, J.1
Hamilton, T.2
Scuseria, G.3
Hess, B.A.4
Hu, J.5
Schaad, L.J.6
Dupuis, M.7
-
67
-
-
0000793016
-
Analysis of the Effect of Electron Correlation on Charge Density Distributions
-
K. B. Wiberg, C. M. Hadad, T. J. LePage, C. M. Breneman, and M. J. Frisch, Phys. Chem., 96, 671 (1992). Analysis of the Effect of Electron Correlation on Charge Density Distributions.
-
(1992)
Phys. Chem
, vol.96
, pp. 671
-
-
Wiberg, K.B.1
Hadad, C.M.2
LePage, T.J.3
Breneman, C.M.4
Frisch, M.J.5
-
68
-
-
84988097359
-
The Effect of Electron Cor-relation on the Topological and Atomic Properties of the Electron Distributions of Molecules
-
R. J. Boyd and L.-C. Wang, Comput. Chem., 10, 367 (1989). The Effect of Electron Cor-relation on the Topological and Atomic Properties of the Electron Distributions of Molecules.
-
(1989)
Comput. Chem
, vol.10
, pp. 367
-
-
Boyd, R.J.1
Wang, L.-C.2
-
69
-
-
0041350528
-
Theoretical Analysis of Hydrocarbon Properties. 1. Bonds, Structures, Charge Concentrations, and Charge Relaxations
-
K. B. Wiberg, R. F. W. Bader, and C. D. H. Lau, J. Am. Chem. Soc, 109, 985 (1987). Theoretical Analysis of Hydrocarbon Properties. 1. Bonds, Structures, Charge Concentrations, and Charge Relaxations.
-
(1987)
J. Am. Chem. Soc
, vol.109
, pp. 985
-
-
Wiberg, K.B.1
Bader, R.F.W.2
Lau, C.D.H.3
-
70
-
-
0000887290
-
Comparison of the Calculated Acidiry of Cubane with That of Other Strained and Unstrained Hydrocarbons
-
J. P. Ritchie and S. M. Bachrach, J. Am. Chem. Soc, 112, 6514 (1990). Comparison of the Calculated Acidiry of Cubane with That of Other Strained and Unstrained Hydrocarbons.
-
(1990)
J. Am. Chem. Soc
, vol.112
, pp. 6514
-
-
Ritchie, J.P.1
Bachrach, S.M.2
-
71
-
-
0000046667
-
Properties of Atoms in Molecules: Dipole Moments and Substituent Effects in Ethyl and Carbonyl Compounds
-
T. Slee, A. Larouche, and R. F. W. Bader, J. Phys. Chem., 92, 6219 (1988). Properties of Atoms in Molecules: Dipole Moments and Substituent Effects in Ethyl and Carbonyl Compounds.
-
(1988)
J. Phys. Chem
, vol.92
, pp. 6219
-
-
Slee, T.1
Larouche, A.2
Bader, R.F.W.3
-
72
-
-
0345042108
-
Chemical Bonding in Hypervalent Molecules. The Dominance of Ionic Bonding and Negative Hyperconjugation over d-Orbital Participation
-
A. E. Reed and P. v. R. Schleyer, J. Am. Chem. Soc, 112, 1434 (1990). Chemical Bonding in Hypervalent Molecules. The Dominance of Ionic Bonding and Negative Hyperconjugation over d-Orbital Participation.
-
(1990)
J. Am. Chem. Soc
, vol.112
, pp. 1434
-
-
Reed, A.E.1
Schleyer, P.V.R.2
-
73
-
-
0000973324
-
Bond Orders and Valences in Some Simple Sulfur Compounds
-
I. Mayer and M. Revesz, Inorg. Chim. Acta, 77, L205 (1983). Bond Orders and Valences in Some Simple Sulfur Compounds.
-
(1983)
Inorg. Chim. Acta
, vol.77
, pp. L205
-
-
Mayer, I.1
Revesz, M.2
-
74
-
-
0005061305
-
Bond Order and Valence: Role of d Orbitals for Hypervalent Sulfur
-
I. Mayer, Mol. Struct. (THEOCHEM), 149, 81 (1987). Bond Order and Valence: Role of d Orbitals for Hypervalent Sulfur.
-
(1987)
Mol. Struct. (THEOCHEM)
, vol.149
, pp. 81
-
-
Mayer, I.1
-
75
-
-
3342968417
-
The Use of Theoretical Indices for the Characterization of S-O Linkage Multiplicity
-
J. G. Angyan, C. Bonnelle, R. Daudel, A. Kucsman, and I. G. Csizmadia, J. Mol. Struct. (THEOCHEM), 165, 273 (1988). The Use of Theoretical Indices for the Characterization of S-O Linkage Multiplicity.
-
(1988)
J. Mol. Struct. (THEOCHEM)
, vol.165
, pp. 273
-
-
Angyan, J.G.1
Bonnelle, C.2
Daudel, R.3
Kucsman, A.4
Csizmadia, I.G.5
-
76
-
-
44049122838
-
An Observable-Based Interpretation of Electronic Wavefunctions: Applications to "Hypervalent" Molecules
-
J. Cioslowski and P. R. Surjan, Mol. Struct. (THEOCHEM), 255, 9 (1992). An Observable-Based Interpretation of Electronic Wavefunctions: Applications to "Hypervalent" Molecules.
-
(1992)
Mol. Struct. (THEOCHEM)
, vol.255
, pp. 9
-
-
Cioslowski, J.1
Surjan, P.R.2
-
77
-
-
0007128293
-
The Cyclic Structure of Monomeric Dilithioacetylene
-
Y. Apeloig, P. v. R. Schleyer, J. S. Binkley, and J. A. Pople, Tetrahedron Lett., 3923 (1976). The Cyclic Structure of Monomeric Dilithioacetylene.
-
(1976)
Tetrahedron Lett
, pp. 3923
-
-
Apeloig, Y.1
Schleyer, P.V.R.2
Binkley, J.S.3
Pople, J.A.4
-
78
-
-
0000110058
-
Bridged and Linear Dilithioacerylenes-Two Minima on the Potential Energy Surface?
-
J. P. Ritchie, Tetrahedron Lett., 23, 4999 (1982). Bridged and Linear Dilithioacerylenes-Two Minima on the Potential Energy Surface?.
-
(1982)
Tetrahedron Lett
, vol.23
, pp. 4999
-
-
Ritchie, J.P.1
-
79
-
-
0006199253
-
Geometries and Energies of Dilithioethylene Isomers and of Vinyl Lithium. An Ab Initio Study
-
Y. Apeloig, T. Clark, A. J. Kos, E. D. Jemmis, and P. v. R. Schleyer, Isr. J. Chem., 20, 43 (1980). Geometries and Energies of Dilithioethylene Isomers and of Vinyl Lithium. An Ab Initio Study.
-
(1980)
Isr. J. Chem
, vol.20
, pp. 43
-
-
Apeloig, Y.1
Clark, T.2
Kos, A.J.3
Jemmis, E.D.4
Schleyer, P.V.R.5
-
80
-
-
84985579718
-
1, 2-Dilithioethylene Isomers and Their Mechanisms of Interconver-sion: An Ab Initio Study
-
P. v. R. Schleyer, E. Kaufmann, A. J. Kos, T. Clark, and J. A. Pople, Angew. Chem. Int. Ed. Engl., 25, 169 (1986). 1, 2-Dilithioethylene Isomers and Their Mechanisms of Interconver-sion: An Ab Initio Study.
-
(1986)
Angew. Chem. Int. Ed. Engl
, vol.25
, pp. 169
-
-
Schleyer, P.V.R.1
Kaufmann, E.2
Kos, A.J.3
Clark, T.4
Pople, J.A.5
-
81
-
-
0020920198
-
On the Structure and Stability of 1, 3-Dilithiopropane and Other αω-Dilithioalkanes. The Importance of LiH Complexes as Structural Alternatives and Reaction Intermediates
-
P. v. R. Schleyer, A. J. Kos, and E. Kaufmann, J. Am. Chem. Soc, 105, 7617 (1983). On the Structure and Stability of 1, 3-Dilithiopropane and Other αω-Dilithioalkanes. The Importance of LiH Complexes as Structural Alternatives and Reaction Intermediates.
-
(1983)
J. Am. Chem. Soc
, vol.105
, pp. 7617
-
-
Schleyer, P.V.R.1
Kos, A.J.2
Kaufmann, E.3
-
83
-
-
33845379598
-
A Theoretical Model of Bonding in Hyperlithiated Carbon Compounds
-
A. E. Reed and F. Weinhold, J. Am. Chem. Soc, 107, 1919 (1985). A Theoretical Model of Bonding in Hyperlithiated Carbon Compounds.
-
(1985)
J. Am. Chem. Soc
, vol.107
, pp. 1919
-
-
Reed, A.E.1
Weinhold, F.2
-
84
-
-
84961475051
-
Lithium Synthetic Reagents: Dimeriza-tion and Intramolecular Association: Double Bridging in Dianions
-
P. v. R. Schleyer, Pure Appl. Chem., 55, 355 (1983). Lithium Synthetic Reagents: Dimeriza-tion and Intramolecular Association: Double Bridging in Dianions.
-
(1983)
Pure Appl. Chem
, vol.55
, pp. 355
-
-
Schleyer, P.V.R.1
-
85
-
-
84961472952
-
Remarkable Structures of Lithium Compounds
-
P. v. R. Schleyer, Pure Appl. Chem., 56, 151 (1984). Remarkable Structures of Lithium Compounds.
-
(1984)
Pure Appl. Chem
, vol.56
, pp. 151
-
-
Schleyer, P.V.R.1
-
86
-
-
33746547673
-
Ab Initio Structures of Allyllithium
-
T. Clark, E. D. Jemmis, P. v. R. Schleyer, J. S. Binkley, and J. A. Pople, J. Organomet. Chem., 150, 1 (1978). Ab Initio Structures of Allyllithium.
-
(1978)
J. Organomet. Chem
, vol.150
, pp. 1
-
-
Clark, T.1
Jemmis, E.D.2
Schleyer, P.V.R.3
Binkley, J.S.4
Pople, J.A.5
-
87
-
-
0012621055
-
1, 2-Dilithioethane. A Molecular Orbital Study
-
A. J. Kos, E. D. Jemmis, P. v. R. Schleyer, R. Gleiter, U. Fischbach, and J. A. Pople, J. Am. Chem. Soc, 103, 4996 (1981). 1, 2-Dilithioethane. A Molecular Orbital Study.
-
(1981)
J. Am. Chem. Soc
, vol.103
, pp. 4996
-
-
Kos, A.J.1
Jemmis, E.D.2
Schleyer, P.V.R.3
Gleiter, R.4
Fischbach, U.5
Pople, J.A.6
-
88
-
-
0000868852
-
Bond Paths and Bond Properties of Carbon-Lithium Bonds
-
J. P. Ritchie and S. M. Bachrach, J. Am. Chem. Soc, 109, 5909 (1987). Bond Paths and Bond Properties of Carbon-Lithium Bonds.
-
(1987)
J. Am. Chem. Soc
, vol.109
, pp. 5909
-
-
Ritchie, J.P.1
Bachrach, S.M.2
-
89
-
-
33847798723
-
Ab Initio SCF-MO Calculations of Methyllithium and Related Systems. Absence of Covalent Character in the C-Li Bond
-
A. Streitwieser, J. E. Williams, S. Alexandratos, and J. M. McKelvey, J. Am. Chem. Soc, 98, 4778 (1976). Ab Initio SCF-MO Calculations of Methyllithium and Related Systems. Absence of Covalent Character in the C-Li Bond.
-
(1976)
J. Am. Chem. Soc
, vol.98
, pp. 4778
-
-
Streitwieser, A.1
Williams, J.E.2
Alexandratos, S.3
McKelvey, J.M.4
-
90
-
-
0000724536
-
Structure and Bonding in Dilithiomethane
-
S. M. Bachrach and A. Streitwieser, J. Am. Chem. Soc, 106, 5818 (1984). Structure and Bonding in Dilithiomethane.
-
(1984)
J. Am. Chem. Soc
, vol.106
, pp. 5818
-
-
Bachrach, S.M.1
Streitwieser, A.2
-
91
-
-
0003536863
-
-
P. Coppens and M. B. Hall, Eds., Plenum, New York, Electron Density Function in Organic Chemistry
-
A. Streitwieser, D. L. Grier, B. A. B. Kohler, E. R. Vorpagel, and G. W. Schriver, in Electron Distribution and the Chemical Bond, P. Coppens and M. B. Hall, Eds., Plenum, New York, 1982, pp. 447-473. Electron Density Function in Organic Chemistry.
-
(1982)
in Electron Distribution and the Chemical Bond
, pp. 447-473
-
-
Streitwieser, A.1
Grier, D.L.2
Kohler, B.A.B.3
Vorpagel, E.R.4
Schriver, G.W.5
-
92
-
-
0038304147
-
On the Stability of Alkyl Anions. A Molecular Orbital Theoretical Study
-
H. Kollmar, J. Am. Chem. Soc, 100, 2665 (1978). On the Stability of Alkyl Anions. A Molecular Orbital Theoretical Study.
-
(1978)
J. Am. Chem. Soc
, vol.100
, pp. 2665
-
-
Kollmar, H.1
-
93
-
-
0001514067
-
Efficient and Accurate Calculation of Anion Proton Affinities
-
J. Chandrasekhar, J. G. Andrade, and P. v. R. Schleyer, Am. Chem. Soc, 103, 5609 (1981). Efficient and Accurate Calculation of Anion Proton Affinities.
-
(1981)
Am. Chem. Soc
, vol.103
, pp. 5609
-
-
Chandrasekhar, J.1
Andrade, J.G.2
Schleyer, P.V.R.3
-
94
-
-
0000028058
-
Electron Density Superposition Errors in Ethynyllithium
-
S. M. Bachrach and A. Streitwieser, J. Am. Chem. Soc, 106, 2283 (1984). Electron Density Superposition Errors in Ethynyllithium.
-
(1984)
J. Am. Chem. Soc
, vol.106
, pp. 2283
-
-
Bachrach, S.M.1
Streitwieser, A.2
-
95
-
-
5344270793
-
Ab Initio Calculations of Dilithiopropenes
-
D. Kost, J. Klein, A. Streitwieser, and G. W. Schriver, Proc Natl. Acad. Sci. U.S.A., 79, 3922 (1982). Ab Initio Calculations of Dilithiopropenes.
-
(1982)
Proc Natl. Acad. Sci. U.S.A
, vol.79
, pp. 3922
-
-
Kost, D.1
Klein, J.2
Streitwieser, A.3
Schriver, G.W.4
-
96
-
-
0000524360
-
Allyllithium, Aliylsodium and Allylmagnesium Hydride: Geometries and Bonding. A Comparative Ab Initio Study
-
T. Clark, C. Rohde, and P. v. R. Schleyer, Organometallics, 2, 1344 (1983). Allyllithium, Aliylsodium and Allylmagnesium Hydride: Geometries and Bonding. A Comparative Ab Initio Study.
-
(1983)
Organometallics
, vol.2
, pp. 1344
-
-
Clark, T.1
Rohde, C.2
Schleyer, P.V.R.3
-
97
-
-
0343873871
-
The Structures and Energies of Main Group Metal Formyl Complexes. The Mechanism of the Reaction of LiH with CO. An Ab Initio Study
-
E. Kaufmann, P. v. R. Schleyer, S. Gronert, A. Streitwieser, and M. Halpern, J. Am. Chem. Soc, 109, 2553 (1987). The Structures and Energies of Main Group Metal Formyl Complexes. The Mechanism of the Reaction of LiH with CO. An Ab Initio Study.
-
(1987)
J. Am. Chem. Soc
, vol.109
, pp. 2553
-
-
Kaufmann, E.1
Schleyer, P.V.R.2
Gronert, S.3
Streitwieser, A.4
Halpern, M.5
-
98
-
-
33845282074
-
Barriers to Rotation Adjacent to Double Bonds. 3. The C-O Barrier in Formic Acid, Methyl Acetate, Acetic Acid, and Methyl Acetate. The Origin of Ester and Amide "Resonance
-
K. B. Wiberg and K. E. Laidig, J. Am. Chem. Soc, 109, 5935 (1987). Barriers to Rotation Adjacent to Double Bonds. 3. The C-O Barrier in Formic Acid, Methyl Acetate, Acetic Acid, and Methyl Acetate. The Origin of Ester and Amide "Resonance.
-
(1987)
J. Am. Chem. Soc
, vol.109
, pp. 5935
-
-
Wiberg, K.B.1
Laidig, K.E.2
-
99
-
-
0001077957
-
Resonance Interactions in Acyclic Systems. 3. Formamide Internal Rotation Revisited. Charge and Energy Redistribution along the C-N Bond Rotational Pathway
-
K. B. Wiberg and C. M. Breneman, J. Am. Chem. Soc, 114, 831 (1992). Resonance Interactions in Acyclic Systems. 3. Formamide Internal Rotation Revisited. Charge and Energy Redistribution along the C-N Bond Rotational Pathway.
-
(1992)
J. Am. Chem. Soc
, vol.114
, pp. 831
-
-
Wiberg, K.B.1
Breneman, C.M.2
-
100
-
-
0001220452
-
Resonance Derealization in the Anion Is Not the Major Factor Responsible for the Higher Acidity of Carboxylic Acids Relative to Alcohols
-
T. D. Thomas, M. R. F. Siggel, and A. Streitwieser, J. Mol. Struct. (THEOCHEM), 165, 309 (1988). Resonance Derealization in the Anion Is Not the Major Factor Responsible for the Higher Acidity of Carboxylic Acids Relative to Alcohols.
-
(1988)
J. Mol. Struct. (THEOCHEM)
, vol.165
, pp. 309
-
-
Thomas, T.D.1
Siggel, M.R.F.2
Streitwieser, A.3
-
101
-
-
0000520465
-
The Role of Resonance and Inductive Effects in the Acidity of Carboxylic Acids
-
M. R. F. Siggel, A. Streitwieser, and T. D. Thomas, J. Am. Chem. Soc, 110, 8022 (1988). The Role of Resonance and Inductive Effects in the Acidity of Carboxylic Acids.
-
(1988)
J. Am. Chem. Soc
, vol.110
, pp. 8022
-
-
Siggel, M.R.F.1
Streitwieser, A.2
Thomas, T.D.3
-
102
-
-
0000825798
-
Barriers to Rotation Adjacent to Double Bonds. 5. Remote Substituent Effects on the syn/skew Energy Difference for 1-Butene
-
K. B. Wiberg and S. L. Schreiber, J. Org. Chem., 53, 783 (1988). Barriers to Rotation Adjacent to Double Bonds. 5. Remote Substituent Effects on the syn/skew Energy Difference for 1-Butene.
-
(1988)
J. Org. Chem
, vol.53
, pp. 783
-
-
Wiberg, K.B.1
Schreiber, S.L.2
-
103
-
-
0040154992
-
Acidity of Nitrous and Nitric Acid. lnorg
-
K. B. Wiberg, lnorg. Chem., 27, 3694 (1988). Acidity of Nitrous and Nitric Acid.
-
(1988)
Chem
, vol.27
, pp. 3694
-
-
Wiberg, K.B.1
-
104
-
-
0001278159
-
Inversion, Rotation, Charge Distribution, and Resonance in Nitramide
-
J. P. Ritchie, J. Am. Chem. Soc, 111, 2517 (1989). Inversion, Rotation, Charge Distribution, and Resonance in Nitramide.
-
(1989)
J. Am. Chem. Soc
, vol.111
, pp. 2517
-
-
Ritchie, J.P.1
-
105
-
-
0042611991
-
Resonance Interactions in Acyclic Systems
-
K. B. Wiberg, C. M. Breneman, K. E. Laidig, and R. E. Rosenberg, Pure Appl. Chem., 61, 635 (1989). Resonance Interactions in Acyclic Systems.
-
(1989)
Pure Appl. Chem
, vol.61
, pp. 635
-
-
Wiberg, K.B.1
Breneman, C.M.2
Laidig, K.E.3
Rosenberg, R.E.4
-
106
-
-
1542588044
-
Relationship Between Amidic Distortion and Ease of Hydrolysis in Base. If Amidic Resonance Does Not Exist, Then What Accounts for the Accelerated Hydrolysis of Distorted Amides?
-
A. J. Bennet, Q.-P. Wang, H. Slebocka-Tilk, V. Somayaji, R. S. Brown, and B. D. Santarsiero, J. Am. Chem. Soc, 112, 6383 (1990). Relationship Between Amidic Distortion and Ease of Hydrolysis in Base. If Amidic Resonance Does Not Exist, Then What Accounts for the Accelerated Hydrolysis of Distorted Amides?.
-
(1990)
J. Am. Chem. Soc
, vol.112
, pp. 6383
-
-
Bennet, A.J.1
Wang, Q.-P.2
Slebocka-Tilk, H.3
Somayaji, V.4
Brown, R.S.5
Santarsiero, B.D.6
-
107
-
-
0001617411
-
Why Are Carboxylic Acids and Phenols Stronger Acids than Alcohols?
-
O. Exner, J. Org. Chem., 53, 1810 (1988). Why Are Carboxylic Acids and Phenols Stronger Acids than Alcohols?.
-
(1988)
J. Org. Chem
, vol.53
, pp. 1810
-
-
Exner, O.1
-
108
-
-
33845279448
-
Isodesmic Reaction Energies and the Relative Acidities of Carboxylic Acids and Alcohols
-
T. D. Thomas, T. X. Carroll, and M. R. F. Siggel, J. Org. Chem., 53, 1812 (1988). Isodesmic Reaction Energies and the Relative Acidities of Carboxylic Acids and Alcohols.
-
(1988)
J. Org. Chem
, vol.53
, pp. 1812
-
-
Thomas, T.D.1
Carroll, T.X.2
Siggel, M.R.F.3
-
109
-
-
37049085400
-
Acidity of Carboxylic Acids: Due to Derealization or Induction?
-
M. J. S. Dewar and K. L. Krull, J. Chem. Soc, Chem. Commun., 333 (1990). Acidity of Carboxylic Acids: Due to Derealization or Induction?.
-
(1990)
J. Chem. Soc, Chem. Commun
, pp. 333
-
-
Dewar, M.J.S.1
Krull, K.L.2
-
110
-
-
0000809379
-
Atomic Size Dependence of Bader Electron Populations: Significance for Questions of Resonance Stabilization
-
C. L. Perrin, J. Am. Chem. Soc, 113, 2865 (1991). Atomic Size Dependence of Bader Electron Populations: Significance for Questions of Resonance Stabilization.
-
(1991)
J. Am. Chem. Soc
, vol.113
, pp. 2865
-
-
Perrin, C.L.1
-
111
-
-
0000491697
-
A Topological Theory of Molecular Structure
-
R. F. W. Bader, T. T. Nguyen-Dang, and Y. Tal, Rep. Prog. Phys., 44, 893 (1981). A Topological Theory of Molecular Structure.
-
(1981)
Rep. Prog. Phys
, vol.44
, pp. 893
-
-
Bader, R.F.W.1
Nguyen-Dang, T.T.2
Tal, Y.3
-
112
-
-
0000853316
-
On the Presence of Nonnuclear Attractors in the Charge Distribution of Li and Na Clusters
-
W. L. Cao, C. Gatti, P. J. MacDougall, and R. F. W. Bader, Chem. Phys. Lett., 141, 380 (1987). On the Presence of Nonnuclear Attractors in the Charge Distribution of Li and Na Clusters.
-
(1987)
Chem. Phys. Lett
, vol.141
, pp. 380
-
-
Cao, W.L.1
Gatti, C.2
MacDougall, P.J.3
Bader, R.F.W.4
-
113
-
-
0142057395
-
Origin and Consequences of the Nonnuclear Attractor in the Ab Initio Electron Density Functions of Dilithium
-
R. Glaser, R. F. Waldron, and K. B. Wiberg, J. Phys. Chem., 94, 7357 (1990). Origin and Consequences of the Nonnuclear Attractor in the Ab Initio Electron Density Functions of Dilithium.
-
(1990)
J. Phys. Chem
, vol.94
, pp. 7357
-
-
Glaser, R.1
Waldron, R.F.2
Wiberg, K.B.3
-
114
-
-
0000478373
-
Pseudoatoms of the Electron Density
-
K. E. Edgecombe, R. O. Esquivel, and V. H. Smith, J. Chem. Phys., 97, 2593 (1992). Pseudoatoms of the Electron Density.
-
(1992)
J. Chem. Phys
, vol.97
, pp. 2593
-
-
Edgecombe, K.E.1
Esquivel, R.O.2
Smith, V.H.3
-
115
-
-
33845375498
-
Unusual pK% and Bond Paths of 1, 3-Dilithiocyclobutane
-
S. M. Bachrach, J. Am. Chem. Soc, 108, 6406 (1986). Unusual pK% and Bond Paths of 1, 3-Dilithiocyclobutane.
-
(1986)
J. Am. Chem. Soc
, vol.108
, pp. 6406
-
-
Bachrach, S.M.1
-
116
-
-
0001701231
-
Weak Bonds in the Topological Theory of Atoms in Molecules
-
J. Cioslowski, S. T. Mixon, and W. D. Edwards, J. Am. Chem. Soc, 113, 1083 (1991). Weak Bonds in the Topological Theory of Atoms in Molecules.
-
(1991)
J. Am. Chem. Soc
, vol.113
, pp. 1083
-
-
Cioslowski, J.1
Mixon, S.T.2
Edwards, W.D.3
-
117
-
-
0000079504
-
Is Superbenzene Superaromatic?
-
J. Cioslowski, P. B. O'Connor, and E. D. Fleischmann, J. Am. Chem. Soc, 113, 1086 (1991). Is Superbenzene Superaromatic?.
-
(1991)
J. Am. Chem. Soc
, vol.113
, pp. 1086
-
-
Cioslowski, J.1
O'Connor, P.B.2
Fleischmann, E.D.3
-
118
-
-
85022271413
-
Covalent vs. Ionic Bonding in Hexasubstituted "Push-Pull" Ethanes
-
S. T. Mixon and J. Cioslowski, J. Am. Chem. Soc, 113, 6760 (1991). Covalent vs. Ionic Bonding in Hexasubstituted "Push-Pull" Ethanes.
-
(1991)
J. Am. Chem. Soc
, vol.113
, pp. 6760
-
-
Mixon, S.T.1
Cioslowski, J.2
|