-
1
-
-
0033578736
-
Prereactive Complexes of Dihalogens XY with Lewis Bases B in the Gas Phase: A Systematic Case for the Halogen Analogue B⋯XY of the Hydrogen Bond B⋯HX
-
Legon, A. C. Prereactive Complexes of Dihalogens XY with Lewis Bases B in the Gas Phase: A Systematic Case for the Halogen Analogue B⋯XY of the Hydrogen Bond B⋯HX Angew. Chem., Int. Ed. 1999, 38, 2686-2714
-
(1999)
Angew. Chem., Int. Ed.
, vol.38
, pp. 2686-2714
-
-
Legon, A.C.1
-
3
-
-
77954598483
-
The Halogen Bond: An Interim Perspective
-
Legon, A. C. The Halogen Bond: An Interim Perspective Phys. Chem. Chem. Phys. 2010, 12, 7736-7747
-
(2010)
Phys. Chem. Chem. Phys.
, vol.12
, pp. 7736-7747
-
-
Legon, A.C.1
-
4
-
-
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
-
5
-
-
79952494920
-
New Noncovalent Force: Comparison of P⋯N Interaction with Hydrogen and Halogen Bonds
-
Scheiner, S. A New Noncovalent Force: Comparison of P⋯N Interaction with Hydrogen and Halogen Bonds J. Chem. Phys. 2011, 134, 094315
-
(2011)
J. Chem. Phys.
, vol.134
, pp. 094315
-
-
Scheiner, S.A.1
-
6
-
-
81555214725
-
2, OH, F, Cl)
-
2, OH, F, Cl) J. Phys. Chem. A 2011, 115, 13724-13731
-
(2011)
J. Phys. Chem. A
, vol.115
, pp. 13724-13731
-
-
Del Bene, J.E.1
Alkorta, I.2
Sánchez-Sanz, G.3
Elguero, J.4
-
8
-
-
84877734097
-
Halogen Bonding and Other σ-Hole Interactions: A Perspective
-
Politzer, P.; Murray, J.; Clark, T. Halogen Bonding and Other σ-Hole Interactions: A Perspective Phys. Chem. Chem. Phys. 2013, 15, 11178-11189
-
(2013)
Phys. Chem. Chem. Phys.
, vol.15
, pp. 11178-11189
-
-
Politzer, P.1
Murray, J.2
Clark, T.3
-
9
-
-
84887847433
-
On the Reliability of Pure and Hybrid DFT Methods for the Evaluation of Halogen, Chalcogen, and Pnicogen Bonds Involving Anionic and Neutral Electron Donors
-
Bauzá, A.; Alkorta, I.; Frontera, A.; Elguero, J. On the Reliability of Pure and Hybrid DFT Methods for the Evaluation of Halogen, Chalcogen, and Pnicogen Bonds Involving Anionic and Neutral Electron Donors J. Chem. Theory Comput. 2013, 9, 5201-5210
-
(2013)
J. Chem. Theory Comput.
, vol.9
, pp. 5201-5210
-
-
Bauzá, A.1
Alkorta, I.2
Frontera, A.3
Elguero, J.4
-
10
-
-
84876484550
-
Detailed Comparison of the Pnicogen Bond with Chalcogen, Halogen, and Hydrogen Bonds
-
Scheiner, S. Detailed Comparison of the Pnicogen Bond with Chalcogen, Halogen, and Hydrogen Bonds Int. J. Quantum Chem. 2013, 113, 1609-1620
-
(2013)
Int. J. Quantum Chem.
, vol.113
, pp. 1609-1620
-
-
Scheiner, S.1
-
11
-
-
84876717733
-
Sensitivity of Noncovalent Bonds to Intermolecular Separation: Hydrogen, Halogen, Chalcogen, and Pnicogen Bonds
-
Scheiner, S. Sensitivity of Noncovalent Bonds to Intermolecular Separation: Hydrogen, Halogen, Chalcogen, and Pnicogen Bonds Cryst. Struct. Commun. 2013, 15, 3119-3124
-
(2013)
Cryst. Struct. Commun.
, vol.15
, pp. 3119-3124
-
-
Scheiner, S.1
-
12
-
-
84885179651
-
Revealing Substituent Effects on the Concerted Interaction of Pnicogen, Chalcogen, and Halogen Bonds in Substituted s- Triazine Ring
-
Solinannejad, M.; Gholipour, A. Revealing Substituent Effects on the Concerted Interaction of Pnicogen, Chalcogen, and Halogen Bonds in Substituted s- Triazine Ring Struct. Chem. 2013, 24, 1705-1711
-
(2013)
Struct. Chem.
, vol.24
, pp. 1705-1711
-
-
Solinannejad, M.1
Gholipour, A.2
-
13
-
-
84986444438
-
Theoretical Models Incorporating Electron Correlation
-
Pople, J. A.; Binkley, J. S.; Seeger, R. Theoretical Models Incorporating Electron Correlation Int. J. Quantum Chem., Quantum Chem. Symp. 1976, S10, 1-19
-
(1976)
Int. J. Quantum Chem., Quantum Chem. Symp.
, vol.10
, pp. 1-19
-
-
Pople, J.A.1
Binkley, J.S.2
Seeger, R.3
-
14
-
-
84987093700
-
Approximate Fourth-Order Perturbation Theory of the Electron Correlation Energy
-
Krishnan, R.; Pople, J. A. Approximate Fourth-Order Perturbation Theory of the Electron Correlation Energy Int. J. Quantum Chem. 1978, 14, 91-100
-
(1978)
Int. J. Quantum Chem.
, vol.14
, pp. 91-100
-
-
Krishnan, R.1
Pople, J.A.2
-
15
-
-
36749119399
-
Many-Body Perturbation Theory Applied to Electron Pair Correlation Energies. I. Closed-Shell First-Row Diatomic Hydrides
-
Bartlett, R. J.; Silver, D. M. Many-Body Perturbation Theory Applied to Electron Pair Correlation Energies. I. Closed-Shell First-Row Diatomic Hydrides J. Chem. Phys. 1975, 62, 3258-3268
-
(1975)
J. Chem. Phys.
, vol.62
, pp. 3258-3268
-
-
Bartlett, R.J.1
Silver, D.M.2
-
16
-
-
84987143265
-
Many-Body Perturbation Theory, Coupled-Pair Many-Electron Theory, and the Importance of Quadruple Excitations for the Correlation Problem
-
Bartlett, R. J.; Purvis, G. D. Many-Body Perturbation Theory, Coupled-Pair Many-Electron Theory, and the Importance of Quadruple Excitations for the Correlation Problem Int. J. Quantum Chem. 1978, 14, 561-581
-
(1978)
Int. J. Quantum Chem.
, vol.14
, pp. 561-581
-
-
Bartlett, R.J.1
Purvis, G.D.2
-
17
-
-
33645611213
-
Proton Affinities of Ammonia, Water, and Hydrogen Fluoride and their Anions: A Quest for the Basis-Set Limit Using the Dunning Augmented Correlation-Consistent Basis Sets
-
Del Bene, J. E. Proton Affinities of Ammonia, Water, and Hydrogen Fluoride and their Anions: A Quest for the Basis-Set Limit Using the Dunning Augmented Correlation-Consistent Basis Sets J. Phys. Chem. 1993, 97, 107-110
-
(1993)
J. Phys. Chem.
, vol.97
, pp. 107-110
-
-
Del Bene, J.E.1
-
18
-
-
33746614482
-
Gaussian Basis Sets for Use in Correlated Molecular Calculations. I. the Atoms Boron Through Neon and Hydrogen
-
Dunning, T. H., Jr. Gaussian Basis Sets for Use in Correlated Molecular Calculations. I. The Atoms Boron Through Neon and Hydrogen J. Chem. Phys. 1989, 90, 1007-1023
-
(1989)
J. Chem. Phys.
, vol.90
, pp. 1007-1023
-
-
Dunning Jr., T.H.1
-
19
-
-
36449006587
-
Gaussian Basis Sets for Use in Correlated Molecular Calculations. V. Core-valence Basis Sets for Boron Through Neon
-
Woon, D. E.; Dunning, T. H. Gaussian Basis Sets for Use in Correlated Molecular Calculations. V. Core-valence Basis Sets for Boron Through Neon J. Chem. Phys. 1995, 103, 4572-4585
-
(1995)
J. Chem. Phys.
, vol.103
, pp. 4572-4585
-
-
Woon, D.E.1
Dunning, T.H.2
-
20
-
-
70450206724
-
-
Gaussian, Inc. Wallingford, CT.
-
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, Gaussian, Inc.: Wallingford, CT, 2009.
-
(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
-
21
-
-
0345401784
-
Quantum Theory of Molecular Structure and its Applications
-
Bader, R. F. W. A Quantum Theory of Molecular Structure and its Applications Chem. Rev. 1991, 91, 893-928
-
(1991)
Chem. Rev.
, vol.91
, pp. 893-928
-
-
Bader, R.F.W.A.1
-
25
-
-
80855129745
-
-
version 11.08.23; TK Gristmill Software: Overland Park, KS, aim.tkgristmill.com.
-
Keith, T. A.; AIMAll, version 11.08.23; TK Gristmill Software: Overland Park, KS, 2011; aim.tkgristmill.com.
-
(2011)
AIMAll
-
-
Keith, T.A.1
-
26
-
-
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
-
27
-
-
84877714649
-
-
University of Wisconsin: Madison, WI.
-
Glendening, E. D.; Badenhoop, J. K.; Reed, A. E.; Carpenter, J. E.; Bohmann, J. A.; Morales, C. M.; Landis, C. R.; Weinhold, F. NBO 6.0; University of Wisconsin: Madison, WI, 2013.
-
(2013)
NBO 6.0
-
-
Glendening, E.D.1
Badenhoop, J.K.2
Reed, A.E.3
Carpenter, J.E.4
Bohmann, J.A.5
Morales, C.M.6
Landis, C.R.7
Weinhold, F.8
-
29
-
-
84897470077
-
-
Jmol NBO Visualization Helper" program. (accessed September 26).
-
Patek, M. "Jmol NBO Visualization Helper" program. http://www.marcelpatek.com/nbo/nbo.html (accessed September 26, 2013).
-
(2013)
-
-
Patek, M.1
-
30
-
-
0001741543
-
Electron Correlation Effects on the Theoretical Calculation of Nuclear Magnetic Resonance Spin-Spin Coupling Constants
-
Perera, S. A.; Nooijen, M.; Bartlett, R. J. Electron Correlation Effects on the Theoretical Calculation of Nuclear Magnetic Resonance Spin-Spin Coupling Constants J. Chem. Phys. 1996, 104, 3290-3305
-
(1996)
J. Chem. Phys.
, vol.104
, pp. 3290-3305
-
-
Perera, S.A.1
Nooijen, M.2
Bartlett, R.J.3
-
31
-
-
0542388793
-
Coupled-Cluster Calculations of Indirect Nuclear Coupling Constants: The Importance of Non-Fermi Contact Contributions
-
Perera, S. A.; Sekino, H.; Bartlett, R. J. Coupled-Cluster Calculations of Indirect Nuclear Coupling Constants: The Importance of Non-Fermi Contact Contributions J. Chem. Phys. 1994, 101, 2186-2191
-
(1994)
J. Chem. Phys.
, vol.101
, pp. 2186-2191
-
-
Perera, S.A.1
Sekino, H.2
Bartlett, R.J.3
-
32
-
-
26344435738
-
Fully Optimized Contracted Gaussian Basis Sets for Atoms Li to Kr
-
Schäfer, A.; Horn, H.; Ahlrichs, R. Fully Optimized Contracted Gaussian Basis Sets for Atoms Li to Kr J. Chem. Phys. 1992, 97, 2571-2577
-
(1992)
J. Chem. Phys.
, vol.97
, pp. 2571-2577
-
-
Schäfer, A.1
Horn, H.2
Ahlrichs, R.3
-
33
-
-
0003646549
-
-
University of Florida. Integral packages included are VMOL (J. Almlöf and Taylor PR); VPROPS (P. R. Taylor); ABACUS (T Helgaker, H. J. Aa. Jensen, P. Jørgensen, J. Olsen, and P. R. Taylor). Brillouin-Wigner perturbation theory was implement by J. Pittner.
-
Stanton, J. F.; Gauss, J.; Watts, J. D.; Nooijen, M.; Oliphant, N.; Perera, S. A.; Szalay, P. G.; Lauderdale, W. J.; Gwaltney, S. R.; Beck, S.; ACES II is a program product of the Quantum Theorey Project, University of Florida. Integral packages included are VMOL (J. Almlöf and Taylor PR); VPROPS (P. R. Taylor); ABACUS (T Helgaker, H. J. Aa. Jensen, P. Jørgensen, J. Olsen, and P. R. Taylor). Brillouin-Wigner perturbation theory was implement by J. Pittner.
-
ACES II Is A Program Product of the Quantum Theorey Project
-
-
Stanton, J.F.1
Gauss, J.2
Watts, J.D.3
Nooijen, M.4
Oliphant, N.5
Perera, S.A.6
Szalay, P.G.7
Lauderdale, W.J.8
Gwaltney, S.R.9
Beck, S.10
-
34
-
-
0034669695
-
The Behaviour of Ylides Containing N, O and C Atoms as Hydrogen Bond Acceptors
-
Rozas, I.; Alkorta, I.; Elguero, J. The Behaviour of Ylides Containing N, O and C Atoms as Hydrogen Bond Acceptors J. Am. Chem. Soc. 2000, 122, 11154-11161
-
(2000)
J. Am. Chem. Soc.
, vol.122
, pp. 11154-11161
-
-
Rozas, I.1
Alkorta, I.2
Elguero, J.3
-
35
-
-
0000440507
-
Sulfur-Sulfur Bond Lengths, or Can a Bond length be Estimated from a Single Parameter?
-
Knop, O.; Boyd, R. J.; Choi, S. C. Sulfur-Sulfur Bond Lengths, or Can a Bond length be Estimated from a Single Parameter? J. Am. Chem. Soc. 1988, 110, 7299-7301
-
(1988)
J. Am. Chem. Soc.
, vol.110
, pp. 7299-7301
-
-
Knop, O.1
Boyd, R.J.2
Choi, S.C.3
-
36
-
-
0034614406
-
Comparison of Models to Correlate Electron Density at the Bond Critical Point and Bond Distance
-
Alkorta, I.; Barrios, L.; Rozas, I.; Elguero, J. Comparison of Models to Correlate Electron Density at the Bond Critical Point and Bond Distance J. Mol. Struct.: THEOCHEM 2000, 496, 131-137
-
(2000)
J. Mol. Struct.: THEOCHEM
, vol.496
, pp. 131-137
-
-
Alkorta, I.1
Barrios, L.2
Rozas, I.3
Elguero, J.4
-
37
-
-
0035812127
-
Coming to Grips with N-H⋯N Bonds. 1. Distance Relationships and Electron Density at the Bond Critical Point
-
Knop, O.; Rankin, K. N.; Boyd, R. J. Coming to Grips with N-H⋯N Bonds. 1. Distance Relationships and Electron Density at the Bond Critical Point J. Phys. Chem. A 2001, 105, 6552-6566
-
(2001)
J. Phys. Chem. A
, vol.105
, pp. 6552-6566
-
-
Knop, O.1
Rankin, K.N.2
Boyd, R.J.3
-
38
-
-
0037448473
-
Coming to Grips with N-H⋯N Bonds. 2. Homocorrelations between Parameters Deriving from the Electron Density at the Bond Critical Point
-
Knop, O.; Rankin, K. N.; Boyd, R. J. Coming to Grips with N-H⋯N Bonds. 2. Homocorrelations between Parameters Deriving from the Electron Density at the Bond Critical Point J. Phys. Chem. A 2003, 107, 272-284
-
(2003)
J. Phys. Chem. A
, vol.107
, pp. 272-284
-
-
Knop, O.1
Rankin, K.N.2
Boyd, R.J.3
-
39
-
-
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, 5529-5542
-
(2002)
J. Chem. Phys.
, vol.117
, pp. 5529-5542
-
-
Espinosa, E.1
Alkorta, I.2
Elguero, J.3
Molins, E.4
-
40
-
-
3543142588
-
Fluorine-Fluorine Interactions: NMR and AIM Analysis
-
Alkorta, I.; Elguero, J. Fluorine-Fluorine Interactions: NMR and AIM Analysis Struct. Chem. 2004, 15, 117-120
-
(2004)
Struct. Chem.
, vol.15
, pp. 117-120
-
-
Alkorta, I.1
Elguero, J.2
-
41
-
-
31344444913
-
Hydrogen Bonds: Relation between Lengths and Electron Densities at Bond Critical Points
-
Tang, T. H.; Deretey, E.; Knak Jensen, S. J.; Csizmadia, I. G. Hydrogen Bonds: Relation Between Lengths and Electron Densities at Bond Critical Points Eur. Phys. J. D 2006, 37, 217-222
-
(2006)
Eur. Phys. J. D
, vol.37
, pp. 217-222
-
-
Tang, T.H.1
Deretey, E.2
Knak Jensen, S.J.3
Csizmadia, I.G.4
-
42
-
-
77149150315
-
Universal Features of the Electron Density Distribution in Hydrogen-Bonding Regions: A Comprehensive Study Involving H⋯X (X = H, C, N, O, F, S, Cl, π) Interactions
-
Mata, I.; Alkorta, I.; Molins, E.; Espinosa, E. Universal Features of the Electron Density Distribution in Hydrogen-Bonding Regions: A Comprehensive Study Involving H⋯X (X = H, C, N, O, F, S, Cl, π) Interactions Chem.-Eur. J. 2010, 16, 2442-2452
-
(2010)
Chem.-Eur. J.
, vol.16
, pp. 2442-2452
-
-
Mata, I.1
Alkorta, I.2
Molins, E.3
Espinosa, E.4
|