-
1
-
-
33644510651
-
Theoretical study of the interaction between the guanidinium cation and chloride and sulphate anions
-
Rozas I., Kruger P.E. Theoretical study of the interaction between the guanidinium cation and chloride and sulphate anions. J. Chem. Theory Comput. 2005, 1:1055-1062.
-
(2005)
J. Chem. Theory Comput.
, vol.1
, pp. 1055-1062
-
-
Rozas, I.1
Kruger, P.E.2
-
2
-
-
56549090676
-
Hydrogen bonds and coulombic interactions: a theoretical study
-
Rozas I., Alkorta I., Elguero J. Hydrogen bonds and coulombic interactions: a theoretical study. Struct. Chem. 2008, 19:923-933.
-
(2008)
Struct. Chem.
, vol.19
, pp. 923-933
-
-
Rozas, I.1
Alkorta, I.2
Elguero, J.3
-
3
-
-
79960223082
-
Cation-π interactions: complexes of guanidinium and simple aromatic systems
-
Blanco F., Kelly B., Alkorta I., Rozas I., Elguero J. Cation-π interactions: complexes of guanidinium and simple aromatic systems. Chem. Phys. Lett. 2011, 511:129-134.
-
(2011)
Chem. Phys. Lett.
, vol.511
, pp. 129-134
-
-
Blanco, F.1
Kelly, B.2
Alkorta, I.3
Rozas, I.4
Elguero, J.5
-
4
-
-
81055147841
-
Pyridin-2-yl guanidine derivatives: conformational control induced by intramolecular hydrogen bonding interactions
-
Kelly B., O'Donovan D.H., O'Brien J., Blanco F., Rozas I. Pyridin-2-yl guanidine derivatives: conformational control induced by intramolecular hydrogen bonding interactions. J. Org. Chem. 2011, 76:9216-9227.
-
(2011)
J. Org. Chem.
, vol.76
, pp. 9216-9227
-
-
Kelly, B.1
O'Donovan, D.H.2
O'Brien, J.3
Blanco, F.4
Rozas, I.5
-
5
-
-
0038100343
-
Ion-solvent molecule interactions in the gas phase. The potassium ion and benzene
-
Sunder J., Nishizawa K., Kebarle P. Ion-solvent molecule interactions in the gas phase. The potassium ion and benzene. J. Phys. Chem. 1981, 85:1814-1820.
-
(1981)
J. Phys. Chem.
, vol.85
, pp. 1814-1820
-
-
Sunder, J.1
Nishizawa, K.2
Kebarle, P.3
-
6
-
-
4243468938
-
The cation-π interaction
-
Ma J.C., Dougherty D.A. The cation-π interaction. Chem. Rev. 1997, 97:1303-1324.
-
(1997)
Chem. Rev.
, vol.97
, pp. 1303-1324
-
-
Ma, J.C.1
Dougherty, D.A.2
-
8
-
-
34249799922
-
Cation-π interactions involving aromatic amino acids
-
Dougherty D.A. Cation-π interactions involving aromatic amino acids. J. Nutr. 2007, 137:1504S-1508S.
-
(2007)
J. Nutr.
, vol.137
-
-
Dougherty, D.A.1
-
9
-
-
0025700135
-
SIRIUS: an automated method for the analysis of the preferred packing arrangements between protein groups
-
Singh J., Thornton J.M. SIRIUS: an automated method for the analysis of the preferred packing arrangements between protein groups. J. Mol. Biol. 1990, 211:595-615.
-
(1990)
J. Mol. Biol.
, vol.211
, pp. 595-615
-
-
Singh, J.1
Thornton, J.M.2
-
10
-
-
0028301445
-
Amino/aromatic interactions in proteins: is the evidence stacked against hydrogen bonding?
-
Mitchell J.B.O., Nandi C.L., Ali S., McDonald I.K., Thornton J.M., Price S.L. Amino/aromatic interactions in proteins: is the evidence stacked against hydrogen bonding?. J. Mol. Biol. 1994, 239:315.
-
(1994)
J. Mol. Biol.
, vol.239
, pp. 315
-
-
Mitchell, J.B.O.1
Nandi, C.L.2
Ali, S.3
McDonald, I.K.4
Thornton, J.M.5
Price, S.L.6
-
11
-
-
79955766939
-
Aromatic rings in chemical and biological recognition: energetics and structures
-
(and references therein)
-
Salonen L.M., Ellerman M., Diederich F. Aromatic rings in chemical and biological recognition: energetics and structures. Angew. Chem. Int. Ed. 2011, 50:4808-4842. (and references therein).
-
(2011)
Angew. Chem. Int. Ed.
, vol.50
, pp. 4808-4842
-
-
Salonen, L.M.1
Ellerman, M.2
Diederich, F.3
-
12
-
-
0034623193
-
Electrostatic potential profiles may guide cation-π interaction in antimalarials chloroquine and mefloquine: an ab initio quantum chemical study
-
Bhattacharjee A.K. Electrostatic potential profiles may guide cation-π interaction in antimalarials chloroquine and mefloquine: an ab initio quantum chemical study. J. Mol. Struct. (Theochem) 2000, 529:193-201.
-
(2000)
J. Mol. Struct. (Theochem)
, vol.529
, pp. 193-201
-
-
Bhattacharjee, A.K.1
-
14
-
-
84555197137
-
Theoretical ab initio study of substituted benzene trimer: interplay between hydrogen bonding and π-π interactions
-
Estarellas C., Frontera A., Quiñonero D., Deyá P.M. Theoretical ab initio study of substituted benzene trimer: interplay between hydrogen bonding and π-π interactions. Comput. Theor. Chem. 2011, 975:106-110.
-
(2011)
Comput. Theor. Chem.
, vol.975
, pp. 106-110
-
-
Estarellas, C.1
Frontera, A.2
Quiñonero, D.3
Deyá, P.M.4
-
15
-
-
84859431067
-
The influence of cation-π and anion-π interactions on the strength and nature of N...H hydrogen bond
-
Ebrahimi A., Masoodi H.R., Khorassani M.H., Ghaleno M.H. The influence of cation-π and anion-π interactions on the strength and nature of N...H hydrogen bond. Comput. Theor. Chem. 2012, 988:48-55.
-
(2012)
Comput. Theor. Chem.
, vol.988
, pp. 48-55
-
-
Ebrahimi, A.1
Masoodi, H.R.2
Khorassani, M.H.3
Ghaleno, M.H.4
-
16
-
-
0037025230
-
Cation-π interactions between ammonium ion and aromatic rings: an energy decomposition study
-
Aschi M., Mazza F., Di Nola A. Cation-π interactions between ammonium ion and aromatic rings: an energy decomposition study. J. Mol. Struct. (Theochem) 2002, 587:177-188.
-
(2002)
J. Mol. Struct. (Theochem)
, vol.587
, pp. 177-188
-
-
Aschi, M.1
Mazza, F.2
Di Nola, A.3
-
17
-
-
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.1
Maerker, C.2
Dransfeld, A.3
Jiao, H.4
Hommes, N.5
-
18
-
-
0037154717
-
To what extent can aromaticity be defined uniquely?
-
Cyranski M.K., Krygowski T.M., Katritzky A.R., Schleyer P.v.R. To what extent can aromaticity be defined uniquely?. J. Org. Chem. 2002, 67:1333-1338.
-
(2002)
J. Org. Chem.
, vol.67
, pp. 1333-1338
-
-
Cyranski, M.K.1
Krygowski, T.M.2
Katritzky, A.R.3
Schleyer, P.4
-
19
-
-
84867140706
-
-
Gaussian 09, Revision A.1, Gaussian, Inc., Wallingford CT
-
M.J. Frisch, G.W. Trucks, H.B. Schlegel, G.E. Scuseria, M. A. Robb, J.R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G.A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H.P. Hratchian, A.F. Izmaylov, J. Bloino, G. Zheng, J.L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J.A. Montgomery, Jr., J.E. Peralta, F. Ogliaro, M. Bearpark, J.J. Heyd, E. Brothers, K.N. Kudin, V.N. Staroverov, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J.C. Burant, S.S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J.E. Knox, J.B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R.E. Stratmann, O. Yazyev, A.J. Austin, R. Cammi, C. Pomelli, J.W. Ochterski, R.L. Martin, K. Morokuma, V.G. Zakrzewski, G.A. Voth, P. Salvador, J.J. Dannenberg, S. Dapprich, A.D. Daniels, ö. Farkas, J.B. Foresman, J.V. Ortiz, J. Cioslowski, D.J. Fox, Gaussian 09, Revision A.1, Gaussian, Inc., Wallingford CT, 2009.
-
(2009)
-
-
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
Nakatsuji, H.11
Caricato, M.12
Li, X.13
Hratchian, H.P.14
Izmaylov, A.F.15
Bloino, J.16
Zheng, G.17
Sonnenberg, J.L.18
Hada, M.19
Ehara, M.20
Toyota, K.21
Fukuda, R.22
Hasegawa, J.23
Ishida, M.24
Nakajima, T.25
Honda, Y.26
Kitao, O.27
Nakai, H.28
Vreven, T.29
Montgomery, J.A.30
Peralta Jr., J.E.31
Ogliaro, F.32
Bearpark, M.33
Heyd, J.J.34
Brothers, E.35
Kudin, K.N.36
Staroverov, V.N.37
Kobayashi, R.38
Normand, J.39
Raghavachari, K.40
Rendell, A.41
Burant, J.C.42
Iyengar, S.S.43
Tomasi, J.44
Cossi, M.45
Rega, N.46
Millam, J.M.47
Klene, M.48
Knox, J.E.49
Cross, J.B.50
Bakken, V.51
Adamo, C.52
Jaramillo, J.53
Gomperts, R.54
Stratmann, R.E.55
Yazyev, O.56
Austin, A.J.57
Cammi, R.58
Pomelli, C.59
Ochterski, J.W.60
Martin, R.L.61
Morokuma, K.62
Zakrzewski, V.G.63
Voth, G.A.64
Salvador, P.65
Dannenberg, J.J.66
Dapprich, S.67
Daniels, A.D.68
Farkas, O.69
Foresman, J.B.70
Ortiz, J.V.71
Cioslowski, J.72
Fox, D.J.73
more..
-
20
-
-
33646464890
-
Design of density functionals by combining the method of constraint satisfaction with parametrization for thermochemistry, thermochemical kinetics, and noncovalent interactions
-
Zhao Y., Schultz N.E., Truhlar D.G. Design of density functionals by combining the method of constraint satisfaction with parametrization for thermochemistry, thermochemical kinetics, and noncovalent interactions. J. Chem. Theory Comput. 2006, 2:364-382.
-
(2006)
J. Chem. Theory Comput.
, vol.2
, pp. 364-382
-
-
Zhao, Y.1
Schultz, N.E.2
Truhlar, D.G.3
-
21
-
-
36549091139
-
Self-consistent molecular orbital methods 25. Supplementary functions for Gaussian basis sets
-
Frisch M.J., Pople J.A., Binkley J.S. Self-consistent molecular orbital methods 25. Supplementary functions for Gaussian basis sets. J. Chem. Phys. 1984, 80:3265-3269.
-
(1984)
J. Chem. Phys.
, vol.80
, pp. 3265-3269
-
-
Frisch, M.J.1
Pople, J.A.2
Binkley, J.S.3
-
22
-
-
36849115659
-
Self-consistent molecular-orbital methods. IX. An extended Gaussian-type basis for molecular-orbital studies of organic molecules
-
Ditchfield R., Hehre W.J., Pople J.A. Self-consistent molecular-orbital methods. IX. An extended Gaussian-type basis for molecular-orbital studies of organic molecules. J. Chem. Phys. 1971, 54:724-728.
-
(1971)
J. Chem. Phys.
, vol.54
, pp. 724-728
-
-
Ditchfield, R.1
Hehre, W.J.2
Pople, J.A.3
-
23
-
-
67650787191
-
Carbon...carbon weak interactions
-
Alkorta I., Blanco F., Elguero J., Dobado J.A., Ferrer S.M., Vidal I. Carbon...carbon weak interactions. J. Phys. Chem. A 2009, 113:8387-8393.
-
(2009)
J. Phys. Chem. A
, vol.113
, pp. 8387-8393
-
-
Alkorta, I.1
Blanco, F.2
Elguero, J.3
Dobado, J.A.4
Ferrer, S.M.5
Vidal, I.6
-
25
-
-
84867140412
-
-
AIMAll (Version 11.04.03), TK Gristmill Software, 2011 (aim.tkgristmill.com)
-
T.A. Keith, AIMAll (Version 11.04.03), TK Gristmill Software, 2011 (aim.tkgristmill.com).
-
-
-
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
-
-
40749094858
-
Self-consistent perturbation theory of diamagnetism
-
Ditchfield R. Self-consistent perturbation theory of diamagnetism. Mol. Phys. 1974, 27:789-807.
-
(1974)
Mol. Phys.
, vol.27
, pp. 789-807
-
-
Ditchfield, R.1
-
28
-
-
0000719180
-
Theorie quantique des courants interatomiques dans les combinaisons aromatiques
-
London F. Theorie quantique des courants interatomiques dans les combinaisons aromatiques. J. Phys. Radium 1937, 8:397-409.
-
(1937)
J. Phys. Radium
, vol.8
, pp. 397-409
-
-
London, F.1
-
29
-
-
84862760723
-
A theoretical NMR study of the structure of benzynes and some of their carbocyclic and heterocyclic analogues
-
Sanchez-Sanz G., Trujillo C., Alkorta I., Elguero J. A theoretical NMR study of the structure of benzynes and some of their carbocyclic and heterocyclic analogues. Tetrahedron 2012, 68:6548-6555.
-
(2012)
Tetrahedron
, vol.68
, pp. 6548-6555
-
-
Sanchez-Sanz, G.1
Trujillo, C.2
Alkorta, I.3
Elguero, J.4
-
30
-
-
77957863625
-
Quantitative analysis of molecular surfaces: areas, volumes, electrostatic potentials and average local ionization energies
-
Bulat F., Toro-Labbé A., Brinck T., Murray J., Politzer P. Quantitative analysis of molecular surfaces: areas, volumes, electrostatic potentials and average local ionization energies. J. Mol. Model. 2010, 16:1679-1691.
-
(2010)
J. Mol. Model.
, vol.16
, pp. 1679-1691
-
-
Bulat, F.1
Toro-Labbé, A.2
Brinck, T.3
Murray, J.4
Politzer, P.5
-
31
-
-
0000253735
-
A topological analysis of electron density in cation-π complexes
-
Cubero E., Orozco M., Luque F.J. A topological analysis of electron density in cation-π complexes. J. Chem. Phys. A 1999, 103:315-321.
-
(1999)
J. Chem. Phys. A
, vol.103
, pp. 315-321
-
-
Cubero, E.1
Orozco, M.2
Luque, F.J.3
-
32
-
-
33645681255
-
Electron density distribution in stacked benzene dimers: a new approach towards the estimation of stacking interaction energies
-
Zhikol O.A., Shishkin O.V., Lyssenko K.A., Leszcynski J. Electron density distribution in stacked benzene dimers: a new approach towards the estimation of stacking interaction energies. J. Phys. Chem. 2005, 122:144104-144112.
-
(2005)
J. Phys. Chem.
, vol.122
, pp. 144104-144112
-
-
Zhikol, O.A.1
Shishkin, O.V.2
Lyssenko, K.A.3
Leszcynski, J.4
-
33
-
-
67049137355
-
The effect of perfluorination on the aromaticity of benzene and heterocyclic six-membered rings
-
Wu J.I., Puhlhofer F.G., Schleyer P.v.R., Puchta R., Kiran B., Mauksch M., Hommes N.J.R.v.E., Alkorta I., Elguero J. The effect of perfluorination on the aromaticity of benzene and heterocyclic six-membered rings. J. Phys. Chem. A 2009, 113:6789-6794.
-
(2009)
J. Phys. Chem. A
, vol.113
, pp. 6789-6794
-
-
Wu, J.I.1
Puhlhofer, F.G.2
Schleyer, P.3
Puchta, R.4
Kiran, B.5
Mauksch, M.6
Hommes, N.7
Alkorta, I.8
Elguero, J.9
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