-
1
-
-
10644250257
-
Inhomogeneous electron gas
-
Hohenberg, P.; Kohn, W. Inhomogeneous Electron Gas. Phys. Rev. 1964, 136, B864-B871.
-
(1964)
Phys. Rev
, vol.136
-
-
Hohenberg, P.1
Kohn, W.2
-
2
-
-
0042113153
-
Self-consistent equations including exchange and correlation effects
-
Kohn, W.; Sham, L. J. Self-Consistent Equations Including Exchange and Correlation Effects. Phys. Rev. 1965, 140, A1133-A1138.
-
(1965)
Phys. Rev
, vol.140
-
-
Kohn, W.1
Sham, L.J.2
-
6
-
-
0035354583
-
Chemical applications of X-ray charge- density analysis
-
Koritsanszky, T. S.; Coppens, P. Chemical Applications of X-ray Charge- Density Analysis. Chem. Rev. 2001, 101, 1583-1627.
-
(2001)
Chem. Rev
, vol.101
, pp. 1583-1627
-
-
Koritsanszky, T.S.1
Coppens, P.2
-
7
-
-
0020793405
-
Description of conjugation and hyperconjugation in terms of electron distributions
-
Bader, R. F. W.; Slee, T. S.; Cremer, D.; Kraka, E. Description of Conjugation and Hyperconjugation in Terms of Electron Distributions. J. Am. Chem. Soc. 1983, 105, 5061-5068.
-
(1983)
J. Am. Chem. Soc
, vol.105
, pp. 5061-5068
-
-
Bader, R.F.W.1
Slee, T.S.2
Cremer, D.3
Kraka, E.4
-
8
-
-
85197350348
-
-
Note that acetylene features two sets of orthogonal orbitals, resulting in an electron density with cyclindrical symmetry and, thus, zero ellipticity
-
[Note that acetylene features two sets of orthogonal orbitals, resulting in an electron density with cyclindrical symmetry and, thus, zero ellipticity.
-
-
-
-
9
-
-
27744549322
-
Description of electron delocalization via the analysis of molecular fields
-
Merino, G.; Vela, A.; Heine, T. Description of Electron Delocalization via the Analysis of Molecular Fields. Chem. Rev. 2005, 105, 3812-3841.
-
(2005)
Chem. Rev
, vol.105
, pp. 3812-3841
-
-
Merino, G.1
Vela, A.2
Heine, T.3
-
10
-
-
0005355447
-
A bond path: A universal indicator of bonded interactions
-
Bader, R. F. W. A Bond Path: A Universal Indicator of Bonded Interactions. J. Phys. Chem. A 1998, 102, 7314-7323.
-
(1998)
J. Phys. Chem. A
, vol.102
, pp. 7314-7323
-
-
Bader, R.F.W.1
-
11
-
-
0000702655
-
Universality among topological properties of electron density associated with the hydrogen-hydrogen nonbonding interactions
-
Cioslowski, J.; Mixon, S. T. Universality Among Topological Properties of Electron Density Associated With the Hydrogen-Hydrogen Nonbonding Interactions. Can. J. Chem. 1992, 70, 443-449.
-
(1992)
Can. J. Chem
, vol.70
, pp. 443-449
-
-
Cioslowski, J.1
Mixon, S.T.2
-
12
-
-
18844363698
-
What is an atom in a molecule
-
Parr, R. G.; Ayers, P. W.; Nalewajski, R. F. What Is an Atom in a Molecule? J. Phys. Chem. A 2005, 109, 3957-3959.
-
(2005)
J. Phys. Chem. A
, vol.109
, pp. 3957-3959
-
-
Parr, R.G.1
Ayers, P.W.2
Nalewajski, R.F.3
-
13
-
-
33745444250
-
An experimentalist's reply to what is an atom in a molecule?
-
Matta, C. F.; Bader, R. F. W. An Experimentalist's Reply to "What Is an Atom in a Molecule?" J. Phys. Chem. A 2006, 110, 6365-6371.
-
(2006)
J. Phys. Chem. A
, vol.110
, pp. 6365-6371
-
-
Matta, C.F.1
Bader, R.F.W.2
-
14
-
-
33645324416
-
Hydrogen-hydrogen bonding in planar biphenyl, predicted by atoms-in-molecules theory, does not exist
-
Poater, J.; Solá, M.; Bickelhaupt, F. M. Hydrogen-Hydrogen Bonding in Planar Biphenyl, Predicted by Atoms-In-Molecules Theory, Does Not Exist. Chem.: Eur. J. 2006, 12, 2902-2905.
-
(2006)
Chem.: Eur. J
, vol.12
, pp. 2902-2905
-
-
Poater, J.1
Solá, M.2
Bickelhaupt, F.M.3
-
15
-
-
35348949003
-
Is this a chemical bond? A theoretical study of Ng2@C60 (Ng=He, Ne, Ar, Kr, Xe)
-
Krapp, A.; Frenking, G. Is This a Chemical Bond? A Theoretical Study of Ng2@C60 (Ng=He, Ne, Ar, Kr, Xe). Chem.: Eur. J. 2007, 13, 8256-8270.
-
(2007)
Chem.: Eur. J
, vol.13
, pp. 8256-8270
-
-
Krapp, A.1
Frenking, G.2
-
16
-
-
56349171200
-
The implications of symmetry of the external potential on bond paths
-
Cerpa, E.; Krapp, A.; Vela, A.; Merino, G. The Implications of Symmetry of the External Potential on Bond Paths. Chem.: Eur. J. 2008, 14, 10232-10234.
-
(2008)
Chem.: Eur. J
, vol.14
, pp. 10232-10234
-
-
Cerpa, E.1
Krapp, A.2
Vela, A.3
Merino, G.4
-
17
-
-
70349786459
-
When do interacting atoms form a chemical bond? Spectroscopic measurements and theoretical analyses of dideuteriophenanthrene
-
Grimme, S.; Mück-Lichtenfeld, C.; Erker, G.; Wang, H.; Beckers, H.; Willner, H. When Do Interacting Atoms Form a Chemical Bond? Spectroscopic Measurements and Theoretical Analyses of Dideuteriophenanthrene. Angew. Chem., Int. Ed. 2009, 48, 2592-2595.
-
(2009)
Angew. Chem., Int. Ed
, vol.48
, pp. 2592-2595
-
-
Grimme, S.1
Mück-Lichtenfeld, C.2
Erker, G.3
Wang, H.4
Beckers, H.5
Willner, H.6
-
18
-
-
60749091755
-
Influence of endohedral confinement on the electronic interaction between he atoms: A He2@C20H20 case study
-
Cerpa, E.; Krapp, A.; Flores-Moreno, R.; Donald, K. J.; Merino, G. Influence of Endohedral Confinement on the Electronic Interaction between He atoms: A He2@C20H20 Case Study. Chem.: Eur. J. 2009, 15, 1985-1990.
-
(2009)
Chem.: Eur. J
, vol.15
, pp. 1985-1990
-
-
Cerpa, E.1
Krapp, A.2
Flores-Moreno, R.3
Donald, K.J.4
Merino, G.5
-
19
-
-
70349240342
-
Bond paths are not chemical bonds
-
Bader, R. F. W. Bond Paths Are Not Chemical Bonds. J. Phys. Chem. A 2009, 113, 10391-10396.
-
(2009)
J. Phys. Chem. A
, vol.113
, pp. 10391-10396
-
-
Bader, R.F.W.1
-
20
-
-
0040963619
-
Diels-Alder reactivity of polycyclic aromatic hydrocarbons. 1. acenes and benzologs
-
Biermann, D.; Schmidt, W. Diels-Alder Reactivity of Polycyclic Aromatic Hydrocarbons. 1. Acenes and Benzologs. J. Am. Chem. Soc. 1980, 102, 3163-3173.
-
(1980)
J. Am. Chem. Soc
, vol.102
, pp. 3163-3173
-
-
Biermann, D.1
Schmidt, W.2
-
21
-
-
67949099684
-
Hexacen, ein grüner, einfacher Kohlenwasserstoff (Aromatische Kohlenwasserstoffe, XXIV. Mitteil.)
-
Clar, E. Hexacen, ein grüner, einfacher Kohlenwasserstoff (Aromatische Kohlenwasserstoffe, XXIV. Mitteil.). Chem Ber. 1939, 72, 1817-11821.
-
(1939)
Chem Ber
, vol.72
, pp. 1817-11821
-
-
Clar, E.1
-
22
-
-
0000540373
-
Properties of some condensed aromatic systems
-
Wiberg, K. B. Properties of Some Condensed Aromatic Systems. J. Org. Chem. 1997, 62, 5720-5727.
-
(1997)
J. Org. Chem
, vol.62
, pp. 5720-5727
-
-
Wiberg, K.B.1
-
23
-
-
33846991987
-
Polycyclic benzenoids: Why kinked is more stable than straight
-
Poater, J.; Visser, R.; Solá, M.; Bickelhaupt, F. M. Polycyclic Benzenoids: Why Kinked is More Stable than Straight? J. Org. Chem. 2007, 72, 1134-1142.
-
(2007)
J. Org. Chem
, vol.72
, pp. 1134-1142
-
-
Poater, J.1
Visser, R.2
Solá, M.3
Bickelhaupt, F.M.4
-
24
-
-
0141925286
-
Bonding in polycyclic aromatic hydrocarbons in terms of the electron density and of electron delocalization
-
Matta, C. F.; Hernández-Trujillo, J. Bonding in Polycyclic Aromatic Hydrocarbons in Terms of the Electron Density and of Electron Delocalization. J. Phys. Chem. A 2003, 107, 7496-7504.
-
(2003)
J. Phys. Chem. A
, vol.107
, pp. 7496-7504
-
-
Matta, C.F.1
Hernández-Trujillo, J.2
-
25
-
-
0001841065
-
Molecular and electronic structure of some silacyclopropabenzenes: The reversed mills-nixon effect
-
Eckert-Maksic, M.; Glasovac, Z.; Maksic, Z. B. Molecular And Electronic Structure Of Some Silacyclopropabenzenes: The Reversed Mills-Nixon Effect. J. Organomet. Chem. 1998, 571, 65-75.
-
(1998)
J. Organomet. Chem
, vol.571
, pp. 65-75
-
-
Eckert-Maksic, M.1
Glasovac, Z.2
Maksic, Z.B.3
-
26
-
-
0001604422
-
Bent bonds in benzocyclopropenes and their fluorinated derivatives
-
Mó, O.; Yáñez, M.; Eckert-Maksic, M.; Maksic, Z. B. Bent Bonds in Benzocyclopropenes and Their Fluorinated Derivatives. J. Org. Chem. 1995, 60, 1638-1646.
-
(1995)
J. Org. Chem
, vol.60
, pp. 1638-1646
-
-
Mó, O.1
Yáñez, M.2
Eckert-Maksic, M.3
Maksic, Z.B.4
-
27
-
-
33846189731
-
An atoms in molecules study of the halogen resonance effect
-
Castillo, N.; Boyd, R. J. An Atoms in Molecules Study of the Halogen Resonance Effect. J. Chem. Theory Comput. 2006, 2, 271-280.
-
(2006)
J. Chem. Theory Comput
, vol.2
, pp. 271-280
-
-
Castillo, N.1
Boyd, R.J.2
-
28
-
-
0037194905
-
An experimental electron density investigation of squarate and croconate dianions
-
Ranganathan, A.; Kulkarni, G. U. An Experimental Electron Density Investigation of Squarate and Croconate Dianions. J. Phys. Chem. A 2002, 106, 7813-7819.
-
(2002)
J. Phys. Chem. A
, vol.106
, pp. 7813-7819
-
-
Ranganathan, A.1
Kulkarni, G.U.2
-
29
-
-
0000804720
-
Topological analysis of the electron density distribution of bis(diiminosuccinonitrilo)nickel, Ni(C4N4H2)2: Comparison between experiment and theory
-
Hwang, T.-S.; Wang, Y. Topological Analysis of the Electron Density Distribution of Bis(diiminosuccinonitrilo)nickel, Ni(C4N4H2)2: Comparison between Experiment and Theory. J. Phys. Chem. A 1998, 102, 3726-3731.
-
(1998)
J. Phys. Chem. A
, vol.102
, pp. 3726-3731
-
-
Hwang, T.-S.1
Wang, Y.2
-
30
-
-
0037061939
-
Experimental electron density of 1-Phenyl-4-nitroimidazole and topological analysis of C-H.O and C-H.N hydrogen bonds
-
Kubicki, M.; Borowiak, T.; Dutkiewicz, G.; Souhassou, M.; Jelsch, C.; Lecomte, C. Experimental Electron Density of 1-Phenyl-4-nitroimidazole and Topological Analysis of C-H.O and C-H.N Hydrogen Bonds. J. Phys. Chem. B 2002, 106, 3706-3714.
-
(2002)
J. Phys. Chem. B
, vol.106
, pp. 3706-3714
-
-
Kubicki, M.1
Borowiak, T.2
Dutkiewicz, G.3
Souhassou, M.4
Jelsch, C.5
Lecomte, C.6
-
31
-
-
0030173146
-
Charge density in crystalline citrinin from X-ray diffraction at 19 K. Can
-
Roversi, P.; Merati, F.; Destro, D.; Barzaghi, M. Charge density in crystalline citrinin from X-ray diffraction at 19 K. Can. J. Chem. 1996, 74, 1145-1161.
-
(1996)
J. Chem
, vol.74
, pp. 1145-1161
-
-
Roversi, P.1
Merati, F.2
Destro, D.3
Barzaghi, M.4
-
32
-
-
33748803589
-
Characteristics of multiple N,O Bonds
-
Love, I. Characteristics of Multiple N,O Bonds. J. Phys. Chem. A 2006, 110, 10507-10512.
-
(2006)
J. Phys. Chem. A
, vol.110
, pp. 10507-10512
-
-
Love, I.1
-
33
-
-
0032494444
-
Topological analysis of the charge density in short intramolecular O-H.O hydrogen bonds. Very low temperature X-ray and neutron diffraction study of benzoylacetone
-
Madsen, G. K. H.; Iversen, B. B.; Larsen, F. K.; Kapon, M.; Reisner, G. M.; Herbstein, F. H. Topological Analysis of the Charge Density in Short Intramolecular O-H.O Hydrogen Bonds. Very Low Temperature X-ray and Neutron Diffraction Study of Benzoylacetone. J. Am. Chem. Soc. 1998, 120, 10040-10045.
-
(1998)
J. Am. Chem. Soc
, vol.120
, pp. 10040-10045
-
-
Madsen, G.K.H.1
Iversen, B.B.2
Larsen, F.K.3
Kapon, M.4
Reisner, G.M.5
Herbstein, F.H.6
-
34
-
-
0032567157
-
Characterization of the short strong hydrogen bond in benzoylacetone by ab initio calculations and accurate diffraction experiments. Implications for the electronic nature of low-barrier hydrogen bonds in enzymatic reactions
-
Schiott, B.; Iversen, B. B.; Hellerup Madsen, G. K.; Bruice, T. C. Characterization of the Short Strong Hydrogen Bond in Benzoylacetone by ab Initio Calculations and Accurate Diffraction Experiments. Implications for the Electronic Nature of Low-Barrier Hydrogen Bonds in Enzymatic Reactions. J. Am. Chem. Soc. 1998, 120, 12117-12124.
-
(1998)
J. Am. Chem. Soc
, vol.120
, pp. 12117-12124
-
-
Schiott, B.1
Iversen, B.B.2
Hellerup, M.G.K.3
Bruice, T.C.4
-
35
-
-
58149161362
-
On the nature of the CP Bond in phosphaalkynes
-
Lucas, M. F.; Michelini, M. C.; Russo, N.; Sicilia, E. On the Nature of the CP Bond in Phosphaalkynes. J. Chem. Theory Comput. 2008, 4, 397-403.
-
(2008)
J. Chem. Theory Comput
, vol.4
, pp. 397-403
-
-
Lucas, M.F.1
Michelini, M.C.2
Russo, N.3
Sicilia, E.4
-
36
-
-
36549100412
-
A simple measure of electron localization in atomic and molecular systems
-
Becke, A. D.; Edgecombe, K. E. A Simple Measure of Electron Localization in Atomic and Molecular Systems. J. Chem. Phys. 1990, 92, 5397-5403.
-
(1990)
J. Chem. Phys
, vol.92
, pp. 5397-5403
-
-
Becke, A.D.1
Edgecombe, K.E.2
-
37
-
-
0027946619
-
Classification of chemical bonds based on topological analysis of electron localization functions
-
Silvi, B.; Savin, A. Classification of Chemical Bonds Based on Topological Analysis of Electron Localization Functions. Nature 1994, 371, 683-686.
-
(1994)
Nature
, vol.371
, pp. 683-686
-
-
Silvi, B.1
Savin, A.2
-
38
-
-
27744481399
-
Theoretical evaluation of electron delocalization in aromatic molecules by means of atoms in molecules (AIM) and electron localization function (ELF) topological approaches
-
Poater, J.; Duran, M.; Sola, M.; Silvi, B. Theoretical Evaluation of Electron Delocalization in Aromatic Molecules by Means of Atoms in Molecules (AIM) and Electron Localization Function (ELF) Topological Approaches. Chem. Rev. 2005, 105, 3911-3947.
-
(2005)
Chem. Rev
, vol.105
, pp. 3911-3947
-
-
Poater, J.1
Duran, M.2
Sola, M.3
Silvi, B.4
-
39
-
-
36549103221
-
Natural localized molecular orbitals
-
Reed, A. E.; Weinhold, F. Natural Localized Molecular Orbitals. J. Chem. Phys. 1985, 1736-1740.
-
(1985)
J. Chem. Phys
, pp. 1736-1740
-
-
Reed, A.E.1
Weinhold, F.2
-
40
-
-
0011083499
-
Intermolecular interactions from a natural bond orbital, donor-acceptor viewpoint
-
Reed, A. E.; Curtiss, L. A.; Weinhold, F. Intermolecular Interactions From a Natural Bond Orbital, Donor-Acceptor Viewpoint. Chem. Rev. 1988, 88, 899-926.
-
(1988)
Chem. Rev
, vol.88
, pp. 899-926
-
-
Reed, A.E.1
Curtiss, L.A.2
Weinhold, F.3
-
41
-
-
31444439688
-
Synthesis, structural, and electron topographical analyses of a dialkylbiaryl phosphine/arene-ligated palladium(I) Dimer: Enhanced reactivity in suzuki-miyaura coupling reactions
-
Barder, T. E. Synthesis, Structural, and Electron Topographical Analyses of a Dialkylbiaryl Phosphine/Arene-Ligated Palladium(I) Dimer: Enhanced Reactivity in Suzuki-Miyaura Coupling Reactions. J. Am. Chem. Soc. 2006, 128, 898-904.
-
(2006)
J. Am. Chem. Soc
, vol.128
, pp. 898-904
-
-
Barder, T.E.1
-
42
-
-
2342460950
-
Synthesis, structure, and reductive elimination chemistry of three-coordinate arylpalladium amido complexes
-
Yamashita, M.; Hartwig, J. F. Synthesis, Structure, and Reductive Elimination Chemistry of Three-Coordinate Arylpalladium Amido Complexes. J. Am. Chem. Soc. 2004, 126, 5344-5345.
-
(2004)
J. Am. Chem. Soc
, vol.126
, pp. 5344-5345
-
-
Yamashita, M.1
Hartwig, J.F.2
-
43
-
-
55049112976
-
When are tricoordinated Pd(II) species accessible? Stability trends and mechanistic consequences
-
Moncho, S.; Ujaque, G.; Lledós, A.; Espinet, P. When Are Tricoordinated Pd(II) Species Accessible? Stability Trends and Mechanistic Consequences. Chem. Eur. J. 2008, 14, 8986-8994.
-
(2008)
Chem. Eur. J
, vol.14
, pp. 8986-8994
-
-
Moncho, S.1
Ujaque, G.2
Lledós, A.3
Espinet, P.4
-
44
-
-
0742324150
-
Electron density distribution of an oxamato bridged Mn(II)-Cu(II) bimetallic chain and correlation to magnetic properties
-
Pillet, S.; Souhassou, M.; Mathoniere, C.; Lecomte, C. Electron Density Distribution of an Oxamato Bridged Mn(II)-Cu(II) Bimetallic Chain and Correlation to Magnetic Properties. J. Am. Chem. Soc. 2004, 126, 1219-1228.
-
(2004)
J. Am. Chem. Soc
, vol.126
, pp. 1219-1228
-
-
Pillet, S.1
Souhassou, M.2
Mathoniere, C.3
Lecomte, C.4
-
45
-
-
38349177459
-
Topological features of both electron density and electrostatic potential in the bis(thiosemicarbazide)zinc(ii) dinitrate complex
-
Novakovic, S. B.; Bogdanovic, G. A.; Fraisse, B.; Ghermani, N. E.; Bouhmaida, N.; Spasojevic-de Biré, A. Topological Features of Both Electron Density and Electrostatic Potential in the Bis(thiosemicarbazide)zinc(II) Dinitrate Complex. J. Phys. Chem. A 2007, 111, 13492-13505.
-
(2007)
J. Phys. Chem. A
, vol.111
, pp. 13492-13505
-
-
Novakovic, S.B.1
Bogdanovic, G.A.2
Fraisse, B.3
Ghermani, N.E.4
Bouhmaida, N.5
Spasojevic-De biré, A.6
-
46
-
-
0001322532
-
Theoretical studies of the bonding in cationic ruthenium silylenes
-
Arnold Jr., F. P. Theoretical Studies of the Bonding in Cationic Ruthenium Silylenes. Organometallics 1999, 18, 4800-4809.
-
(1999)
Organometallics
, vol.18
, pp. 4800-4809
-
-
Arnold, F.P.1
-
47
-
-
0001701231
-
Weak bonds in the topological theory of atoms in molecules
-
Cioslowski, J.; Mixon, S. T.; Edwards, W. D. Weak Bonds in the Topological Theory of Atoms In Molecules. J. Am. Chem. Soc. 1991, 113, 1083-1085.
-
(1991)
J. Am. Chem. Soc
, vol.113
, pp. 1083-1085
-
-
Cioslowski, J.1
Mixon, S.T.2
Edwards, W.D.3
-
48
-
-
2542462112
-
Comparative study of non-planar cyclotetraphosphazenes and their isostructural hydrocarbon analogues
-
Breza, M. Comparative Study of Non-Planar Cyclotetraphosphazenes and Their Isostructural Hydrocarbon Analogues. J. Mol. Str. (Theochem) 2004, 679, 131-136.
-
(2004)
J. Mol. Str. (Theochem)
, vol.679
, pp. 131-136
-
-
Breza, M.1
-
49
-
-
39149134569
-
Understanding the planar tetracoordinate carbon atom: Spiropentadiene dication
-
Firme, C. L.; Barreiro, N. B. P.; Esteves, P. M.; Correa, R. J. Understanding the Planar Tetracoordinate Carbon Atom: Spiropentadiene Dication. J. Phys. Chem. A 2008, 112, 686-692.
-
(2008)
J. Phys. Chem. A
, vol.112
, pp. 686-692
-
-
Firme, C.L.1
Barreiro, N.B.P.2
Esteves, P.M.3
Correa, R.J.4
-
50
-
-
0032564993
-
Characterization of an agostic bond on the basis of the electron density
-
Popelier, P. L. A.; Logothetis, G. Characterization of an Agostic Bond on the Basis of the Electron Density. J. Organomet. Chem. 1998, 555, 101-111.
-
(1998)
J. Organomet. Chem
, vol.555
, pp. 101-111
-
-
Popelier, P.L.A.1
Logothetis, G.2
-
51
-
-
70149087294
-
Charge density analysis of the (C-C). Ti agostic interactions in a titanacyclobutane complex
-
Scheins, S.; Messerschmidt, M.; Gembicky, M.; Pitak, M.; Volkov, A.; Coppens, P.; Harvey, B. G.; Turpin, G. C.; Arif, A. M.; Ernst, R. D. Charge Density Analysis of the (C-C). Ti Agostic Interactions in a Titanacyclobutane Complex. J. Am. Chem. Soc. 2009, 131, 6154-6160.
-
(2009)
J. Am. Chem. Soc
, vol.131
, pp. 6154-6160
-
-
Scheins, S.1
Messerschmidt, M.2
Gembicky, M.3
Pitak, M.4
Volkov, A.5
Coppens, P.6
Harvey, B.G.7
Turpin, G.C.8
Arif, A.M.9
Ernst, R.D.10
-
52
-
-
0037123771
-
Valence-shell charge concentrations and electron delocalization in alkyllithium complexes: Negative hyperconjugation and agostic bonding
-
Scherer, W.; Sirsch, P.; Shorokhov, D.; McGrady, G. S.; Mason, S. A.; Gardiner, M. G. Valence-Shell Charge Concentrations and Electron Delocalization in Alkyllithium Complexes: Negative Hyperconjugation and Agostic Bonding. Chem. Eur. J. 2002, 8, 2324-2334.
-
(2002)
Chem. Eur. J
, vol.8
, pp. 2324-2334
-
-
Scherer, W.1
Sirsch, P.2
Shorokhov, D.3
McGrady, G.S.4
Mason, S.A.5
Gardiner, M.G.6
-
53
-
-
0346101636
-
0 Metal Alkyl Complexes
-
0 Metal Alkyl Complexes. Chem.: Eur. J. 2003, 9, 6057-6070.
-
(2003)
Chem. Eur. J
, vol.9
, pp. 6057-6070
-
-
Scherer, W.1
Sirsch, P.2
Shorokhov, D.3
Tafipolsky, M.4
McGrady, G.S.5
Gullo, E.6
-
54
-
-
23844482860
-
New features of bis(phosphinimine)-carbene binding to ruiI
-
Smurnyy, Y.; Bibal, C.; Pink, M.; Caulton, K. G. New Features of Bis(phosphinimine)-carbene Binding to RuII. Organometallics 2005, 24, 3849-3855.
-
(2005)
Organometallics
, vol.24
, pp. 3849-3855
-
-
Smurnyy, Y.1
Bibal, C.2
Pink, M.3
Caulton, K.G.4
-
56
-
-
33747079910
-
Ab initio charge density analysis of (B6C)2- and B4C3 species - How to describe the bonding pattern?
-
Foroutan-Nejad, C.; Hossein Shafiee, G. H.; Sadjadi, A.; Shahbazian, S. Ab initio charge density analysis of (B6C)2- and B4C3 species - How to describe the bonding pattern? Can. J. Chem. 2006, 84, 771-781.
-
(2006)
Can. J. Chem
, vol.84
, pp. 771-781
-
-
Foroutan-Nejad, C.1
Hossein, S.G.H.2
Sadjadi, A.3
Shahbazian, S.4
-
57
-
-
63849163938
-
Prediction of electron densities, the respective laplacians, and ellipticities in bond-critical points of Phenyl-CH-Bonds via linear relations to parameters of inherently localized cd stretching vibrations and 1H NMR-Shifts
-
Presselt, M.; Schnedermann, C.; Schmitt, M.; Popp, J. Prediction of Electron Densities, the Respective Laplacians, and Ellipticities in Bond-Critical Points of Phenyl-CH-Bonds via Linear Relations to Parameters of Inherently Localized CD Stretching Vibrations and 1H NMR-Shifts. J. Phys. Chem. A 2009, 113, 3210-3222.
-
(2009)
J. Phys. Chem. A
, vol.113
, pp. 3210-3222
-
-
Presselt, M.1
Schnedermann, C.2
Schmitt, M.3
Popp, J.4
-
58
-
-
63849107145
-
II complexes with π-Conjugated Terpyridine Ligands
-
II Complexes with π-Conjugated Terpyridine Ligands. ChemPhysChem 2009, 10, 787-798.
-
(2009)
ChemPhysChem
, vol.10
, pp. 787-798
-
-
Winter, A.1
Friebe, C.2
Chiper, M.3
Schubert, U.S.4
Presselt, M.5
Dietzek, B.6
Schmitt, M.7
Popp, J.8
-
59
-
-
1542734987
-
Role of chelation and resonance on the intrinsic acidity and basicity of tropolone
-
Mó, O.; Yáñez, M.; Esseffar, M.; Herreros, M.; Notario, R.; Abboud, J. L. M. Role of Chelation and Resonance on the Intrinsic Acidity and Basicity of Tropolone. J. Org. Chem. 1997, 62, 3200-3207.
-
(1997)
J. Org. Chem
, vol.62
, pp. 3200-3207
-
-
Mó, O.1
Yáñez, M.2
Esseffar, M.3
Herreros, M.4
Notario, R.5
Abboud, J.L.M.6
-
60
-
-
33751158529
-
Ab initio studies of proton sponges: 1,8-Bis(dimethylamino)naphthalene
-
Platts, J. A.; Howard, S. T.; Wozniak, K. Ab Initio Studies of Proton Sponges: 1,8-Bis(dimethylamino)naphthalene. J. Org. Chem. 1994, 59, 4647-4651.
-
(1994)
J. Org. Chem
, vol.59
, pp. 4647-4651
-
-
Platts, J.A.1
Howard, S.T.2
Wozniak, K.3
-
61
-
-
0038957900
-
Charge density distribution in the proton sponge compound 1,8- Bis(dimethylamino)naphthalene
-
Mallinson, P. R.; Wozniak, K.; Wilson, C. C.; McCormack, K. L.; Yufit, D. S. Charge Density Distribution in the Proton Sponge Compound 1,8- Bis(dimethylamino)naphthalene. J. Am. Chem. Soc. 1999, 121, 4640-4646.
-
(1999)
J. Am. Chem. Soc
, vol.121
, pp. 4640-4646
-
-
Mallinson, P.R.1
Wozniak, K.2
Wilson, C.C.3
McCormack, K.L.4
Yufit, D.S.5
-
62
-
-
65349167210
-
Catalytic Abilities of [(C6F5)2BR] (R=NC4H4 and NC4H8) Deduced from Ex perimental and Theoretical Charge-Density Investigations
-
Frierler, U.; Leusser, D.; Ott, H.; Kehr, G.; Erker, G.; Grimme, S.; Stalke, D. Catalytic Abilities of [(C6F5)2BR] (R=NC4H4 and NC4H8) Deduced from Ex perimental and Theoretical Charge-Density Investigations. Chem.: Eur. J.2008, 15, 4595-4601.
-
(2008)
Chem.: Eur. J
, vol.15
, pp. 4595-4601
-
-
Frierler, U.1
Leusser, D.2
Ott, H.3
Kehr, G.4
Erker, G.5
Grimme, S.6
Stalke, D.7
-
63
-
-
0037012384
-
Intra- and intermolecular topological properties of amino acids: A comparative study of experimental and theoretical results
-
Flaig, R.; Koritsanszky, T.; Dittrich, B.; Wagner, A.; Luger, P. Intra- and Intermolecular Topological Properties of Amino Acids: A Comparative Study of Experimental and Theoretical Results. J. Am. Chem. Soc. 2002, 124, 3407-3417.
-
(2002)
J. Am. Chem. Soc
, vol.124
, pp. 3407-3417
-
-
Flaig, R.1
Koritsanszky, T.2
Dittrich, B.3
Wagner, A.4
Luger, P.5
-
64
-
-
1642294783
-
Experimental and theoretical charge density studies of tetrafluorophthalonitrile and tetrafluoroisophthalonitrile
-
Hibbs, D. E.; Overgaard, J.; Platts, J. A.; Waller, M. P.; Hursthouse, M. B. Experimental and Theoretical Charge Density Studies of Tetrafluorophthalonitrile and Tetrafluoroisophthalonitrile. J. Phys. Chem. B 2004, 108, 3663-3672.
-
(2004)
J. Phys. Chem. B
, vol.108
, pp. 3663-3672
-
-
Hibbs, D.E.1
Overgaard, J.2
Platts, J.A.3
Waller, M.P.4
Hursthouse, M.B.5
-
65
-
-
0038670328
-
Chemical bonding in transition metal carbonyl clusters: Complementary analysis of theoretical and experimental electron densities
-
Macchi, P.; Sironi, A. Chemical Bonding in Transition Metal Carbonyl Clusters: Complementary Analysis of Theoretical and Experimental Electron Densities. Coord. Chem. Rev. 2003, 238-239, 383-412.
-
(2003)
Coord. Chem. Rev
, vol.238-239
, pp. 383-412
-
-
Macchi, P.1
Sironi, A.2
-
66
-
-
3042827034
-
Crystallographic/ experimental electron density characterizations and reactions with nucleophiles of βEnaminonitriles Possessing a Pyrrolobenzazepine Core
-
Pizzonero, M.; Keller, L.; Dumas, F.; Ourevitch, M.; Morgant, G.; Spasojevic- de Bire, A.; Bogdanovic, G.; Ghermani, N. E.; d'Angelo, J. Crystallographic/ Experimental Electron Density Characterizations and Reactions with Nucleophiles of βEnaminonitriles Possessing a Pyrrolobenzazepine Core. J. Org. Chem. 2004, 69, 4336-4350.
-
(2004)
J. Org. Chem
, vol.69
, pp. 4336-4350
-
-
Pizzonero, M.1
Keller, L.2
Dumas, F.3
Ourevitch, M.4
Morgant, G.5
Spasojevic- de bire, A.6
Bogdanovic, G.7
Ghermani, N.E.8
d'Angelo, J.9
-
67
-
-
55549118620
-
Insight into the reduction of pyruvic acid to lactic acid over Cu{110}: The crucial role of intramolecular tunneling in direct hydrogenation
-
Jones, G.; Jenkins, S. J. Insight into the Reduction of Pyruvic Acid to Lactic Acid over Cu{110}: The Crucial Role of Intramolecular Tunneling in Direct Hydrogenation. J. Am. Chem. Soc. 2008, 130, 14483-14492.
-
(2008)
J. Am. Chem. Soc
, vol.130
, pp. 14483-14492
-
-
Jones, G.1
Jenkins, S.J.2
-
68
-
-
73949102282
-
Toward understanding the photochemistry of photoactive yellow protein: A CASPT2/CASSCF and quantum theory of atoms in molecules combined study of a model chromophore in vacuo
-
Coto, P. B.; Roca-Sanjuán, D.; Serrano-Andrés, L.; Martín-Pendás, A.; Martí, S.; Andrés, J. Toward Understanding the Photochemistry of Photoactive Yellow Protein: A CASPT2/CASSCF and Quantum Theory of Atoms in Molecules Combined Study of a Model Chromophore in Vacuo. J. Chem. Theory Comput. 2009, 5, 3032-3038.
-
(2009)
J. Chem. Theory Comput
, vol.5
, pp. 3032-3038
-
-
Coto, P.B.1
Roca-Sanjuán, D.2
Serrano-Andrés, L.3
Martín-Pendás, A.4
Martí, S.5
Andrés, J.6
-
69
-
-
3342935082
-
Theoretical investigation of the decarbonylation of methoxy(siloxy)carbene
-
Loncke, P. G.; Peslherbe, G. H. A Theoretical Investigation of the Decarbonylation of Methoxy(siloxy)carbene. J. Phys. Chem. A 2004, 108, 6206-6215.
-
(2004)
J. Phys. Chem. A
, vol.108
, pp. 6206-6215
-
-
Loncke, P.G.1
Peslherbe, G.H.A.2
-
70
-
-
2942594060
-
Mechanisms of intramolecular rearrangements of cyclic siloxycarbenes
-
Loncke, P. G.; Peslherbe, G. H. Mechanisms of Intramolecular Rearrangements of Cyclic Siloxycarbenes. J. Phys. Chem. A 2004, 108, 4694-4706.
-
(2004)
J. Phys. Chem. A
, vol.108
, pp. 4694-4706
-
-
Loncke, P.G.1
Peslherbe, G.H.2
-
71
-
-
33847071218
-
Mechanism of metal chloride-promoted mukaiyama aldol reactions
-
Wong, C. T.; Wong, M. W. Mechanism of Metal Chloride-Promoted Mukaiyama Aldol Reactions. J. Org. Chem. 2007, 72, 1425-1430.
-
(2007)
J. Org. Chem
, vol.72
, pp. 1425-1430
-
-
Wong, C.T.1
Wong, M.W.2
-
72
-
-
10644252751
-
Thermal fragmentation of 3-vinyloxetane: A quantum chemical study
-
Calvo-Losada, S.; Enriquez, F.; Martin-Ortiz, J.; Quirante, J. J. Thermal Fragmentation of 3-Vinyloxetane: A Quantum Chemical Study. J. Phys. Chem. A 2003, 107, 2919-2928.
-
(2003)
J. Phys. Chem. A
, vol.107
, pp. 2919-2928
-
-
Calvo-Losada, S.1
Enriquez, F.2
Martin-Ortiz, J.3
Quirante, J.J.4
-
74
-
-
15044349982
-
Ellipticity: A convenient tool to characterize electrocyclic reactions
-
Silva López, C.; Nieto Faza, O.; Cossío, F. P.; York, D. M.; de Lera, A. R. Ellipticity: A Convenient Tool to Characterize Electrocyclic Reactions. Chem.: Eur. J. 2005, 11, 1734-1738.
-
(2005)
Chem.: Eur. J
, vol.11
, pp. 1734-1738
-
-
Silva López, C.1
Nieto Faza, O.2
Cossío, F.P.3
York, D.M.4
de Lera, A.R.5
-
75
-
-
0000535805
-
An extraordinarily facile sulfoxide automerization
-
Ross, J. A.; Seiders, R. P.; Lemal, D. M. An Extraordinarily Facile Sulfoxide Automerization. J. Am. Chem. Soc. 1976, 98, 4325-4327.
-
(1976)
J. Am. Chem. Soc.
, vol.98
, pp. 4325-4327
-
-
Ross, J.A.1
Seiders, R.P.2
Lemal, D.M.3
-
76
-
-
0000247598
-
An ab initio study of the reactivity of formylketene. Pseudopericyclic reactions revisited
-
Birney, D. M.; Wagenseller, P. E. An ab Initio Study of the Reactivity of Formylketene. Pseudopericyclic Reactions Revisited. J. Am. Chem. Soc. 1994, 116, 6262-6270.
-
(1994)
J. Am. Chem. Soc.
, vol.116
, pp. 6262-6270
-
-
Birney, D.M.1
Wagenseller, P.E.2
-
77
-
-
67849115726
-
Multiphoton infrared initiated thermal reactions of esters: Pseudopericyclic eight-centered cis- elimination
-
Ji, H.; Xu, X.; Ham, S.; Hammad, L. A.; Birney, D. M. Multiphoton Infrared Initiated Thermal Reactions of Esters: Pseudopericyclic Eight-Centered cis- Elimination. J. Am. Chem. Soc. 2009, 131, 528-537.
-
(2009)
J. Am. Chem. Soc.
, vol.131
, pp. 528-537
-
-
Ji, H.1
Xu, X.2
Ham, S.3
Hammad, L.A.4
Birney, D.M.5
-
78
-
-
0035793296
-
On the aromatic character of electrocyclic and pseudopericyclic reactions: Thermal cyclization of (2z)-hexa-2,4,5-trienals and their schiff bases
-
de Lera, A. R.; Álvarez, R.; Lecea, B.; Torrado, A.; Cossío, F. P. On the Aromatic Character of Electrocyclic and Pseudopericyclic Reactions: Thermal Cyclization of (2Z)-Hexa-2,4,5-trienals and their Schiff Bases. Angew. Chem., Int. Ed. 2001, 40, 557-561.
-
(2001)
Angew. Chem., Int. Ed
, vol.40
, pp. 557-561
-
-
de Lera, A.R.1
Álvarez, R.2
Lecea, B.3
Torrado, A.4
Cossío, F.P.5
-
79
-
-
0037006839
-
Reply to "Electrocyclization of (Z)-1,2,4,6- heptatetraene and its heterosubstituted Analogs: Pericyclic or Pseudopericyclic?" Angew
-
de Lera, A. R.; Cossío, F. P. Reply to "Electrocyclization of (Z)-1,2,4,6- Heptatetraene and Its Heterosubstituted Analogs: Pericyclic or Pseudopericyclic?" Angew. Chem., Int. Ed. 2002, 41, 1150-1152.
-
(2002)
Chem., Int. Ed.
, vol.41
, pp. 1150-1152
-
-
de Lera, A.R.1
Cossío, F.P.2
-
80
-
-
0037006845
-
Electrocyclization of (Z)-1,2,4,6- Heptatetraene and Its Heterosubstituted Analogs: Pericyclic or Pseudopericyclic?
-
Rodríguez-Otero, J.; Cabaleiro-Lao, E. M. Electrocyclization of (Z)-1,2,4,6- Heptatetraene and Its Heterosubstituted Analogs: Pericyclic or Pseudopericyclic?. Angew. Chem., Int. Ed. 2002, 41, 1147-1150.
-
(2002)
Angew. Chem., Int. Ed.
, vol.41
, pp. 1147-1150
-
-
Rodríguez-Otero, J.1
Cabaleiro-Lao, E.M.2
-
81
-
-
44449088460
-
Secondary orbital effect in the electrocyclic ring closure of 7-Azahepta-1,2,4,6-tetraene. A CASSCF molecular orbital study
-
Duncan, J. A.; Calkins, D. E. G.; Chavarha, M. Secondary Orbital Effect in the Electrocyclic Ring Closure of 7-Azahepta-1,2,4,6-tetraene. A CASSCF Molecular Orbital Study. J. Am. Chem. Soc. 2008, 130, 6740-6748.
-
(2008)
J. Am. Chem. Soc.
, vol.130
, pp. 6740-6748
-
-
Duncan, J.A.1
Calkins, D.E.G.2
Chavarha, M.3
-
82
-
-
18144374223
-
Comment on the Nature of Bonding in the Thermal Cyclization of (Z)-1,2,4,6-Heptatetraene and Its Heterosubstituted Analogues
-
Matito, E.; Solá, M.; Durán, M.; Poater, J. Comment on the "Nature of Bonding in the Thermal Cyclization of (Z)-1,2,4,6-Heptatetraene and Its Heterosubstituted Analogues". J. Phys. Chem. B 2005, 109, 7591-7593.
-
(2005)
J. Phys. Chem. B
, vol.109
, pp. 7591-7593
-
-
Matito, E.1
Solá, M.2
Durán, M.3
Poater, J.4
-
83
-
-
43049124411
-
Criteria for pericyclic and pseudopericyclic character of electrocyclization of (Z)-1,2,4,6-heptatetraene and (2Z)-2,4,5-hexatriene-1-imine
-
Sakai, S. Criteria for pericyclic and pseudopericyclic character of electrocyclization of (Z)-1,2,4,6-heptatetraene and (2Z)-2,4,5-hexatriene-1-imine. Theor. Chim. Acta 2008, 120, 177-183.
-
(2008)
Theor. Chim. Acta
, vol.120
, pp. 177-183
-
-
Sakai, S.1
-
84
-
-
31344478595
-
Reaction Paths of the [2 + 2] Cycloaddition of XdCdY Molecules (X, Y = S or O or CH2). Ab Initio Study
-
Rode, J. E.; Dobrowolski, J. C. Reaction Paths of the [2 + 2] Cycloaddition of XdCdY Molecules (X, Y = S or O or CH2). Ab Initio Study. J. Phys. Chem. A 2006, 110, 207-218.
-
(2006)
J. Phys. Chem. A
, vol.110
, pp. 207-218
-
-
Rode, J.E.1
Dobrowolski, J.C.2
-
85
-
-
36049038953
-
Variation of BCP ellipticities in the course of the pericyclic and pseudopericyclic [2+2] Cycloaddition Reactions of Cumulenes
-
Rode, J. E.; Dobrowolski, J. C. Variation of BCP Ellipticities in the Course of the Pericyclic and Pseudopericyclic [2+2] Cycloaddition Reactions of Cumulenes. Chem. Phys. Lett. 2007, 449, 240-245.
-
(2007)
Chem. Phys. Lett
, vol.449
, pp. 240-245
-
-
Rode, J.E.1
Dobrowolski, J.C.2
-
87
-
-
27744550549
-
Introduction: Delocalization Pi and Sigma
-
Schleyer, P. v. R. Introduction: Delocalization Pi and Sigma. Chem. Rev. 2005, 105, 3433-3435.
-
(2005)
Chem. Rev
, vol.105
, pp. 3433-3435
-
-
Schleyer P.V, R.1
-
88
-
-
0011190497
-
Nucleus-independent chemical shifts: A simple and efficient aromaticity probe
-
Schleyer, P. v. R.; Maerker, C.; Dransfeld, A.; Jiao, H.; Hommes, N. J. R. v. E. Nucleus-Independent Chemical Shifts: A Simple and Efficient Aromaticity Probe. J. Am. Chem. Soc. 1996, 118, 6317-6318.
-
(1996)
J. Am. Chem. Soc
, vol.118
, pp. 6317-6318
-
-
Schleyer, P.V.R.1
Maerker, C.2
Dransfeld, A.3
Jiao, H.4
Hommes N.J.R.V, E.5
-
89
-
-
27744530363
-
Nucleus-Independent chemical shifts (NICS) as an aromaticity criterion
-
Chen, Z.; Wannere, C. S.; Corminboeuf, C.; Puchta, R.; Schleyer, P. v. R. Nucleus-Independent Chemical Shifts (NICS) as an Aromaticity Criterion. Chem. Rev. 2005, 105, 3842-3888.
-
(2005)
Chem. Rev
, vol.105
, pp. 3842-3888
-
-
Chen, Z.1
Wannere, C.S.2
Corminboeuf, C.3
Puchta, R.4
Schleyer, P.V.R.5
-
90
-
-
0035810502
-
Delocalization of electrons in molecules
-
Herges, R.; Geuenich, D. J. Delocalization of Electrons in Molecules. J. Phys. Chem. A 2001, 105, 3214-3220.
-
(2001)
J. Phys. Chem. A
, vol.105
, pp. 3214-3220
-
-
Herges, R.1
Geuenich, D.J.2
-
91
-
-
27744463786
-
Anisotropy of the induced current density (ACID), a general method to quantify and visualize electronic delocalization
-
Geuenich, D.; Hess, K.; Kohler, F.; Herges, R. Anisotropy of the Induced Current Density (ACID), a General Method To Quantify and Visualize Electronic Delocalization. Chem. Rev. 2005, 105, 3758-3772.
-
(2005)
Chem. Rev
, vol.105
, pp. 3758-3772
-
-
Geuenich, D.1
Hess, K.2
Kohler, F.3
Herges, R.4
|