-
1
-
-
33845377796
-
Theoretical Studies of Proton Transfers
-
Scheiner, S. Theoretical Studies of Proton Transfers Acc. Chem. Res. 1985, 18, 174-180
-
(1985)
Acc. Chem. Res.
, vol.18
, pp. 174-180
-
-
Scheiner, S.1
-
3
-
-
79960880477
-
Definition of the Hydrogen Bond (IUPAC Recommendations 2011)
-
Arunan, E.; Desiraju, G. R.; Klein, R. A.; Sadlej, J.; Scheiner, S.; Alkorta, I.; Clary, D. C.; Crabtree, R. H.; Dannenberg, J. J.; Hobza, P. Definition of the Hydrogen Bond (IUPAC Recommendations 2011) Pure Appl. Chem. 2011, 83, 1637-1641 (full author list is shown in the Supporting Information)
-
(2011)
Pure Appl. Chem.
, vol.83
, pp. 1637-1641
-
-
Arunan, E.1
Desiraju, G.R.2
Klein, R.A.3
Sadlej, J.4
Scheiner, S.5
Alkorta, I.6
Clary, D.C.7
Crabtree, R.H.8
Dannenberg, J.J.9
Hobza, P.10
-
4
-
-
79960884684
-
Defining the Hydrogen Bond: An Account (IUPAC Technical Report)
-
Arunan, E.; Desiraju, G. R.; Klein, R. A.; Sadlej, J.; Scheiner, S.; Alkorta, I.; Clary, D. C.; Crabtree, R. H.; Dannenberg, J. J.; Hobza, P. Defining the Hydrogen Bond: An Account (IUPAC Technical Report) Pure Appl. Chem. 2011, 83, 1619-1636 (full author list is shown in the Supporting Information)
-
(2011)
Pure Appl. Chem.
, vol.83
, pp. 1619-2404
-
-
Arunan, E.1
Desiraju, G.R.2
Klein, R.A.3
Sadlej, J.4
Scheiner, S.5
Alkorta, I.6
Clary, D.C.7
Crabtree, R.H.8
Dannenberg, J.J.9
Hobza, P.10
-
5
-
-
79953895976
-
Reflections on the Hydrogen Hond in Crystal Engineering
-
Desiraju, G. R. Reflections on the Hydrogen Hond in Crystal Engineering Cryst. Growth Des. 2011, 11, 896-898
-
(2011)
Cryst. Growth Des.
, vol.11
, pp. 896-898
-
-
Desiraju, G.R.1
-
6
-
-
18544410893
-
Are Members of the Family of Hydrogen-Bonded Complexes Formed by Furan with the Hydrogen Halides Isostructural? An answer from the Rotational Spectrum of Furan···HBr
-
Cole, G. C.; Legon, A. C.; Ottaviani, P. Are Members of the Family of Hydrogen-Bonded Complexes Formed by Furan with the Hydrogen Halides Isostructural? An answer From the Rotational Spectrum of Furan·· ·HBr J. Chem. Phys. 2002, 117, 2790-2800
-
(2002)
J. Chem. Phys.
, vol.117
, pp. 2790-2800
-
-
Cole, G.C.1
Legon, A.C.2
Ottaviani, P.3
-
7
-
-
33644817644
-
HFI and DFT Study of the Bonding in Complexes of Halogen and Interhalogen Diatomics with Lewis Base
-
Poleshchuk, O. K.; Branchadell, V.; Brycki, B.; Legon, A. C. HFI and DFT Study of the Bonding in Complexes of Halogen and Interhalogen Diatomics with Lewis Base J. Mol. Struct. 2006, 760, 175-182
-
(2006)
J. Mol. Struct.
, vol.760
, pp. 175-182
-
-
Poleshchuk, O.K.1
Branchadell, V.2
Brycki, B.3
Legon, A.C.4
-
8
-
-
0346499386
-
Halogen Bonding: A New Interaction for Liquid Crystal Formation
-
Loc Nguyen, H.; Horton, P. N.; Hursthouse, M. B.; Legon, A. C.; Bruce, D. W. Halogen Bonding: A New Interaction for Liquid Crystal Formation J. Am. Chem. Soc. 2004, 126, 16-17
-
(2004)
J. Am. Chem. Soc.
, vol.126
, pp. 16-17
-
-
Loc Nguyen, H.1
Horton, P.N.2
Hursthouse, M.B.3
Legon, A.C.4
Bruce, D.W.5
-
9
-
-
75249086021
-
Halogen Bonding: A Study based on the Electronic Charge Density
-
Amezaga, N. J. M.; Pamies, S. C.; Peruchena, N. M.; Sosa, G. L. Halogen Bonding: A Study based on the Electronic Charge Density J. Phys. Chem. A 2010, 114, 552-562
-
(2010)
J. Phys. Chem. A
, vol.114
, pp. 552-562
-
-
Amezaga, N.J.M.1
Pamies, S.C.2
Peruchena, N.M.3
Sosa, G.L.4
-
10
-
-
33847090263
-
Directional Preferences of Nonbonded Atomic Contacts with Divalent Sulfur. 1. Electrophiles and Nucleophiles
-
Rosenfield, R. E.; Parthasarathy, R.; Dunitz, J. D. Directional Preferences of Nonbonded Atomic Contacts with Divalent Sulfur. 1. Electrophiles and Nucleophiles J. Am. Chem. Soc. 1977, 99, 4860-4862
-
(1977)
J. Am. Chem. Soc.
, vol.99
, pp. 4860-4862
-
-
Rosenfield, R.E.1
Parthasarathy, R.2
Dunitz, J.D.3
-
11
-
-
79956087452
-
Pnicogen Bonds: A New Molecular Linker?
-
Zahn, S.; Frank, R.; Hey-Hawkins, E.; Kirchner, B. Pnicogen Bonds: A New Molecular Linker? Chem.-Eur. J. 2011, 17, 6034-6038
-
(2011)
Chem. - Eur. J.
, vol.17
, pp. 6034-6038
-
-
Zahn, S.1
Frank, R.2
Hey-Hawkins, E.3
Kirchner, B.4
-
12
-
-
77950206217
-
Geometries and Bond Energies of the He-MX, Ne-MX, and Ar-MX (M = Cu, Ag, Au; X = F, Cl) Complexes
-
Evans, C. J.; Wright, T. G.; Gardner, A. M. Geometries and Bond Energies of the He-MX, Ne-MX, and Ar-MX (M = Cu, Ag, Au; X = F, Cl) Complexes J. Phys. Chem. A 2010, 114, 4446-4454
-
(2010)
J. Phys. Chem. A
, vol.114
, pp. 4446-4454
-
-
Evans, C.J.1
Wright, T.G.2
Gardner, A.M.3
-
13
-
-
77951129489
-
Investigating the Nature of Noble Gas-Copper Bonds by the Quantum Theory of Atoms in Molecules
-
Rodrigues, E. F. F.; Ade Sá, E. L.; Haiduke, R. L. A. Investigating the Nature of Noble Gas-Copper Bonds by the Quantum Theory of Atoms in Molecules J. Phys. Chem. A 2010, 114, 5222-5229
-
(2010)
J. Phys. Chem. A
, vol.114
, pp. 5222-5229
-
-
Rodrigues, E.F.F.1
Ade Sá, E.L.2
Haiduke, R.L.A.3
-
14
-
-
84872328813
-
On the Covalent Character of Rare Gas Bonding Interactions: A New Kind of Weak Interaction
-
Zou, W.; Nori-Shargh, D.; Boggs, J. E. On the Covalent Character of Rare Gas Bonding Interactions: A New Kind of Weak Interaction J. Phys. Chem. A 2013, 117, 207-212
-
(2013)
J. Phys. Chem. A
, vol.117
, pp. 207-212
-
-
Zou, W.1
Nori-Shargh, D.2
Boggs, J.E.3
-
15
-
-
84871668010
-
Binding of Noble Metal Clusters with Rare Gas Atoms: Theoretical Investigation
-
Jamshidi, Z.; Far, M. F.; Maghar, A. Binding of Noble Metal Clusters with Rare Gas Atoms: Theoretical Investigation J. Phys. Chem. A 2012, 116, 12510-12517
-
(2012)
J. Phys. Chem. A
, vol.116
, pp. 12510-12517
-
-
Jamshidi, Z.1
Far, M.F.2
Maghar, A.3
-
16
-
-
73349114925
-
2S···Ag-Cl by Rotational Spectroscopy
-
2S···Ag-Cl by Rotational Spectroscopy Angew. Chem., Int. Ed. 2010, 49, 181-183
-
(2010)
Angew. Chem., Int. Ed.
, vol.49
, pp. 181-183
-
-
Harris, S.J.1
Legon, A.C.2
Walker, N.R.3
Wheatley, D.E.4
-
17
-
-
79954506275
-
2O···AgCl Characterized by Rotational Spectroscopy and ab Initio Calculations
-
2O···AgCl Characterized by Rotational Spectroscopy and ab Initio Calculations J. Chem. Phys. 2011, 134, 134305-134317
-
(2011)
J. Chem. Phys.
, vol.134
, pp. 134305-134317
-
-
Mikhailov, V.A.1
Roberts, F.J.2
Stephens, S.L.3
Harris, S.J.4
Tew, D.P.5
Harvey, J.N.6
Walker, N.R.7
Legon, A.C.8
-
18
-
-
79960273114
-
2S···AgCl Isolated in the Gas Phase: A Rigidly Pyramidal Geometry at Sulphur Revealed by Rotational Spectroscopy and ab Initio Calculations
-
2S···AgCl Isolated in the Gas Phase: A Rigidly Pyramidal Geometry at Sulphur Revealed by Rotational Spectroscopy and ab Initio Calculations J. Chem. Phys. 2011, 135, 014307-014316
-
(2011)
J. Chem. Phys.
, vol.135
, pp. 014307-014316
-
-
Walker, N.R.1
Tew, D.P.2
Harris, S.J.3
Wheatley, D.E.4
Legon, A.C.5
-
19
-
-
0037459275
-
Strong Interactions Through the X···Au-Y Bridge: The Au Bond?
-
Avramopoulos, A.; Papadopoulos, M. G.; Sadlej, A. J. Strong Interactions Through the X···Au-Y Bridge: the Au Bond? Chem. Phys. Lett. 2003, 370, 765-769
-
(2003)
Chem. Phys. Lett.
, vol.370
, pp. 765-769
-
-
Avramopoulos, A.1
Papadopoulos, M.G.2
Sadlej, A.J.3
-
20
-
-
0035881108
-
The Multi-Coefficient Correlated Quantum Mechanical Calculations for Structures, Energies, and Harmonic Frequencies of HF and H2O Dimmers
-
Park, C. Y.; Kim, Y.; Kim, Y. The Multi-Coefficient Correlated Quantum Mechanical Calculations for Structures, Energies, and Harmonic Frequencies of HF and H2O Dimmers J. Chem. Phys. 2001, 115, 2926-2936
-
(2001)
J. Chem. Phys.
, vol.115
, pp. 2926-2936
-
-
Park, C.Y.1
Kim, Y.2
Kim, Y.3
-
21
-
-
70450206724
-
-
revision A.1; Gaussian, Inc. Wallingford, CT, (full author list is shown in the Supporting Information).
-
Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Scalmani, G.; Barone, V.; Mennucci, B.; Petersson, G. A.; Gaussian 09, revision A.1; Gaussian, Inc.: Wallingford, CT, 2009, (full author list is shown in the Supporting Information).
-
(2009)
Gaussian 09
-
-
Frisch, M.J.1
Trucks, G.W.2
Schlegel, H.B.3
Scuseria, G.E.4
Robb, M.A.5
Cheeseman, J.R.6
Scalmani, G.7
Barone, V.8
Mennucci, B.9
Petersson, G.A.10
-
22
-
-
25044455217
-
MP2 Energy Evaluation by Direct Methods
-
Head-Gordon, M.; Pople, J. A.; Frisch., M. J. MP2 Energy Evaluation by Direct Methods Chem. Phys. Lett. 1988, 153, 503-506
-
(1988)
Chem. Phys. Lett.
, vol.153
, pp. 503-506
-
-
Head-Gordon, M.1
Pople, J.A.2
Frisch, M.J.3
-
23
-
-
14544269397
-
Energy-Consistent Pseudopotentials for Group 11 and 12 Atoms: Adjustment to Multi-Configuration Dirac-Hartree-Fock Data
-
Figgen, D.; Rauhut, G.; Dolg, M.; Stoll, H. Energy-Consistent Pseudopotentials for Group 11 and 12 Atoms: Adjustment to Multi-Configuration Dirac-Hartree-Fock Data Chem. Phys. 2005, 311, 227-244
-
(2005)
Chem. Phys.
, vol.311
, pp. 227-244
-
-
Figgen, D.1
Rauhut, G.2
Dolg, M.3
Stoll, H.4
-
24
-
-
26444569404
-
Systematically Convergent Basis Sets for Transition Metals. II. Pseudopotential-Based Correlation Consistent Basis Sets for the Group 11 (Cu, Ag, Au) and 12 (Zn, Cd, Hg) Elements
-
Peterson, K. A.; Puzzarini, C. Systematically Convergent Basis Sets for Transition Metals. II. Pseudopotential-Based Correlation Consistent Basis Sets for the Group 11 (Cu, Ag, Au) and 12 (Zn, Cd, Hg) Elements Theor. Chem. Acc. 2005, 114, 283-296
-
(2005)
Theor. Chem. Acc.
, vol.114
, pp. 283-296
-
-
Peterson, K.A.1
Puzzarini, C.2
-
25
-
-
84890021933
-
Molecular Physics: An International Journal at the Interface between Chemistry and Physics
-
Boys, S. F.; Bernardi, F. Molecular Physics: An International Journal at the Interface Between Chemistry and Physics Mol. Phys. 1970, 19, 553-566
-
(1970)
Mol. Phys.
, vol.19
, pp. 553-566
-
-
Boys, S.F.1
Bernardi, F.2
-
27
-
-
84856215640
-
Multiwfn: A Multifunctional Wavefunction Analyzer
-
Lu, T.; Chen, F. W. Multiwfn: a Multifunctional Wavefunction Analyzer J. Comput. Chem. 2012, 33, 580-592
-
(2012)
J. Comput. Chem.
, vol.33
, pp. 580-592
-
-
Lu, T.1
Chen, F.W.2
-
28
-
-
0011083499
-
Intermolecular Interactions from a Natural Bond Orbital, Donor-Acceptor Viewpoint
-
Reed, A. E.; Curitss, L. A.; Weinhold, F. Intermolecular Interactions from a Natural Bond Orbital, Donor-Acceptor Viewpoint Chem. Rev. 1998, 88, 899-926
-
(1998)
Chem. Rev.
, vol.88
, pp. 899-926
-
-
Reed, A.E.1
Curitss, L.A.2
Weinhold, F.3
-
29
-
-
79953271514
-
Influence of Hybridization and Cooperativity on the Properties of Au-Bonding Interaction: Comparison with Hydrogen Bonds
-
Li, Q. Z.; Li, H.; Li, R.; Jing, B.; Liu, Z. B.; Li, W. Z.; Luan, F.; Cheng, J. B.; Gong, B. A.; Sun, Z. J. Influence of Hybridization and Cooperativity on the Properties of Au-Bonding Interaction: Comparison with Hydrogen Bonds J. Phys. Chem. A 2011, 115, 2853-2858
-
(2011)
J. Phys. Chem. A
, vol.115
, pp. 2853-2858
-
-
Li, Q.Z.1
Li, H.2
Li, R.3
Jing, B.4
Liu, Z.B.5
Li, W.Z.6
Luan, F.7
Cheng, J.B.8
Gong, B.A.9
Sun, Z.J.10
-
31
-
-
0002068879
-
Microwave Rotational Spectrum of a Weakly Bound Complex Formed by Hydrogen Sulphide and Hydrogen Chloride
-
Goodwin, E. J.; Legon, A. C. Microwave Rotational Spectrum of a Weakly Bound Complex Formed by Hydrogen Sulphide and Hydrogen Chloride J. Chem. Soc., Faraday Trans. 2 1984, 80, 51-65
-
(1984)
J. Chem. Soc., Faraday Trans. 2
, vol.80
, pp. 51-65
-
-
Goodwin, E.J.1
Legon, A.C.2
-
32
-
-
0003154978
-
2O···ClF Identified in Mixtures of Water Vapour and Chlorine Monofluoride by Rotational Spectroscopy
-
2O···ClF Identified in Mixtures of Water Vapour and Chlorine Monofluoride by Rotational Spectroscopy Chem. Commun. 1996, 20, 2327-2328
-
(1996)
Chem. Commun.
, vol.20
, pp. 2327-2328
-
-
Cooke, S.A.1
Cotti, G.2
Evans, C.M.3
-
33
-
-
0000613641
-
2S···ClF in a Pre-Reactive Mixture of H2S and ClF Expanded in a Coaxial Jet and Characterisation by Rotational Spectroscopy
-
2S···ClF in a Pre-Reactive Mixture of H2S and ClF Expanded in a Coaxial Jet and Characterisation by Rotational Spectroscopy Chem. Phys. Lett. 1995, 242, 113-120
-
(1995)
Chem. Phys. Lett.
, vol.242
, pp. 113-120
-
-
Bloemink, H.I.1
Hinds, K.2
Holloway, J.H.3
-
34
-
-
37549006850
-
Application of the Pople-Santry-Segal CNDO Method to the Cyclopropylcarbinyl and Cyclobutyl Cation and to Bicyclobutane
-
Wiberg, K. Application of the Pople-Santry-Segal CNDO Method to the Cyclopropylcarbinyl and Cyclobutyl Cation and to Bicyclobutane Tetrahedron 1968, 24, 1083-1096
-
(1968)
Tetrahedron
, vol.24
, pp. 1083-1096
-
-
Wiberg, K.1
-
35
-
-
4544365854
-
Theoretical Chemistry of Gold
-
Pyykko, P. Theoretical Chemistry of Gold Angew. Chem., Int. Ed. 2004, 43, 4412-4456
-
(2004)
Angew. Chem., Int. Ed.
, vol.43
, pp. 4412-4456
-
-
Pyykko, P.1
-
36
-
-
33846606944
-
Rehybridization as a General Mechanism for Maximizing Chemical and Supramolecular Bonding and a Driving Force for Chemical Reactions
-
Alabugin, I. V.; Manoharan, M. Rehybridization as a General Mechanism for Maximizing Chemical and Supramolecular Bonding and a Driving Force for Chemical Reactions J. Comput. Chem. 2007, 28, 373-390
-
(2007)
J. Comput. Chem.
, vol.28
, pp. 373-390
-
-
Alabugin, I.V.1
Manoharan, M.2
-
37
-
-
0037957336
-
Electronic Basis of Improper Hydrogen Bonding: A Subtle Balance of Hyperconjugation and Rehybridization
-
Alabugin, I. V.; Manoharan, M.; Peabody, S.; Weinhold, F. Electronic Basis of Improper Hydrogen Bonding: A Subtle Balance of Hyperconjugation and Rehybridization J. Am. Chem. Soc. 2003, 125, 5973-987
-
(2003)
J. Am. Chem. Soc.
, vol.125
, pp. 5973-5987
-
-
Alabugin, I.V.1
Manoharan, M.2
Peabody, S.3
Weinhold, F.4
-
38
-
-
0000938012
-
Characterization of a Dihydrogen Bond on the Basis of the Electron Density
-
Popelier, P. L. A. Characterization of a Dihydrogen Bond on the Basis of the Electron Density J. Phys. Chem. A 1998, 102, 1873-1878
-
(1998)
J. Phys. Chem. A
, vol.102
, pp. 1873-1878
-
-
Popelier, P.L.A.1
-
39
-
-
33646967688
-
An Analysis of the Hydrogen Bond in BASE-HF Complexes Using the Theory of Atoms in Molecules
-
Carroll, M. T.; Bader, R. F. W. An Analysis of the Hydrogen Bond in BASE-HF Complexes Using the Theory of Atoms in Molecules Mol. Phys. 1988, 65, 695-722
-
(1988)
Mol. Phys.
, vol.65
, pp. 695-722
-
-
Carroll, M.T.1
Bader, R.F.W.2
-
40
-
-
0004592759
-
Characterization of C-H-O Hydrogen Bonds on the Basis of the Charge Density
-
Koch, U.; Popelier, P. A. L. Characterization of C-H-O Hydrogen Bonds on the Basis of the Charge Density J. Phys. Chem. 1995, 99, 9747-9754
-
(1995)
J. Phys. Chem.
, vol.99
, pp. 9747-9754
-
-
Koch, U.1
Popelier, P.A.L.2
-
41
-
-
36549095696
-
The Characterization of Atomic Interactions
-
Bader, R. F. W.; Essén, H. The Characterization of Atomic Interactions J. Chem. Phys. 1984, 80, 1943-1960
-
(1984)
J. Chem. Phys.
, vol.80
, pp. 1943-1960
-
-
Bader, R.F.W.1
Essén, H.2
-
42
-
-
84985611078
-
Chemical Bonds without Bonding Electron Density: Does the Difference Electron-Density Analysis Suffice for a Description of the Chemical Bond?
-
Cremer, D.; Kraka, E. Chemical Bonds without Bonding Electron Density: Does the Difference Electron-Density Analysis Suffice for a Description of the Chemical Bond? Angew. Chem. 1984, 23, 627-628
-
(1984)
Angew. Chem.
, vol.23
, pp. 627-628
-
-
Cremer, D.1
Kraka, E.2
-
43
-
-
0037159064
-
From Weak to Strong Interactions: A Comprehensive Analysis of the Topological and Energetic Properties of the Electron Density Distribution Involving X-H···F-Y Systems
-
Espinosa, E.; Alkorta, I.; Elguero, J.; Molins, E. From Weak to Strong Interactions: A Comprehensive Analysis of the Topological and Energetic Properties of the Electron Density Distribution Involving X- H···F-Y Systems J. Chem. Phys. 2002, 117, 5529-5543
-
(2002)
J. Chem. Phys.
, vol.117
, pp. 5529-5543
-
-
Espinosa, E.1
Alkorta, I.2
Elguero, J.3
Molins, E.4
-
44
-
-
80052783535
-
Hyperconjugation
-
Alabugin, I. V.; Gilmore, K. M.; Peterson, P. W. Hyperconjugation WIREs Comput. Mol. Sci. 2011, 1, 109-141
-
(2011)
WIREs Comput. Mol. Sci.
, vol.1
, pp. 109
-
-
Alabugin, I.V.1
Gilmore, K.M.2
Peterson, P.W.3
|