Anion⋅⋅⋅Anion Attraction in Complexes of MCl
atoms in molecules
energy decomposition
molecular electrostatic potential
solvent effects
π-hole
Journal
Chemphyschem : a European journal of chemical physics and physical chemistry
ISSN: 1439-7641
Titre abrégé: Chemphyschem
Pays: Germany
ID NLM: 100954211
Informations de publication
Date de publication:
03 06 2020
03 06 2020
Historique:
received:
13
03
2020
revised:
07
04
2020
pubmed:
15
4
2020
medline:
15
4
2020
entrez:
15
4
2020
Statut:
ppublish
Résumé
High-level ab initio calculations show that the MCl
Identifiants
pubmed: 32285990
doi: 10.1002/cphc.202000206
doi:
Types de publication
Journal Article
Research Support, Non-U.S. Gov't
Langues
eng
Sous-ensembles de citation
IM
Pagination
1119-1125Subventions
Organisme : Polish Ministry of Science and Higher Education for the Faculty of Chemistry of Wroclaw University of Science and Technology
Pays : International
Organisme : Wroclaw Supercomputer and Networking Center
Pays : International
Informations de copyright
© 2020 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.
Références
L. Sobczyk, S. J. Grabowski, T. M. Krygowski, Chem. Rev. 2005, 105, 3513-3560.
P. M. J. Szell, G. Cavallo, G. Terraneo, P. Metrangolo, B. Gabidullin, D. L. Bryce, Chem. Eur. J. 2018, 24, 11364-11376.
P. Schuster, Hydrogen Bonds, Springer-Verlag, Berlin, 1984.
P. Schuster, G. Zundel, C. Sandorfy in, The Hydrogen Bond. Recent Developments in Theory and Experiments, Vol. (Ed. Eds.: Editor), North-Holland Publishing Co., City, 1976.
H. Umeyama, K. Morokuma, J. Am. Chem. Soc. 1977, 99, 1316-1332.
M. M. Zhong, H. Fang, P. Jena, Phys. Chem. Chem. Phys. 2020, 22, 4880-4883.
J. Vondrášek, P. E. Mason, J. Heyda, K. D. Collins, P. Jungwirth, J. Phys. Chem. B. 2009, 113, 9041-9045.
F. Weinhold, R. A. Klein, Angew. Chem. Int. Ed. 2014, 53, 11214-11217;
Angew. Chem. 2014, 126, 11396-11399.
I. Mata, E. Molins, I. Alkorta, E. Espinosa, J. Phys. Chem. A 2014, 119, 183-194.
Y. Yang, Z. Xu, Z. Zhang, Z. Yang, Y. Liu, J. Wang, T. Cai, S. Li, K. Chen, J. Shi, W. Zhu, J. Phys. Chem. B. 2015, 119, 11988-11997.
I. Alkorta, I. Mata, E. Molins, E. Espinosa, Chem. Eur. J. 2016, 22, 9226-9234.
S. M. Chalanchi, I. Alkorta, J. Elguero, D. Quiñonero, ChemPhysChem 2017, 18, 3462-3468.
R. Barbas, R. Prohens, A. Bauzá, A. Franconetti, A. Frontera, Chem. Commun. 2019, 55, 115-118.
Í. Iribarren, M. M. Montero-Campillo, I. Alkorta, J. Elguero, D. Quiñonero, Phys. Chem. Chem. Phys. 2019, 21, 5796-5802.
T. Niemann, P. Stange, A. Strate, R. Ludwig, Phys. Chem. Chem. Phys. 2019, 21, 8215-8220.
S. G. Dash, T. S. Thakur, Phys. Chem. Chem. Phys. 2019, 21, 20647-20660.
A. E. Khudozhitkov, J. Neumann, T. Niemann, D. Zaitsau, P. Stange, D. Paschek, A. G. Stepanov, D. I. Kolokolov, R. Ludwig, Angew. Chem. Int. Ed. 2019, 58, 17863-17871.
D. Quinonero, I. Alkorta, J. Elguero, Phys. Chem. Chem. Phys. 2016, 18, 27939-27950.
G. Wang, Z. Chen, Z. Xu, J. Wang, Y. Yang, T. Cai, J. Shi, W. Zhu, J. Phys. Chem. B 2016, 120, 610-620.
C. Wang, Y. Fu, L. Zhang, D. Danovich, S. Shaik, Y. Mo, J. Comput. Chem. 2018, 39, 481-487.
W. Zierkiewicz, R. Wysokinski, M. Michalczyk, S. Scheiner, ChemPhysChem 2020, (accepted).
T. H. Dunning, J. Chem. Phys. 1989, 90, 1007-1023.
C. Moller, M. S. Plesset, Phys. Rev. 1934, 46, 0618-0622.
D. E. Woon, T. H. D. Jr, J. Chem. Phys. 1995, 103, 4572-4585.
B. P. Pritchard, D. Altarawy, B. Didier, T. D. Gibsom, T. L. Windus, J. Chem. Inf. Model. 2019, 59, 4814-4820.
K. L. Schuchardt, B. T. Didier, T. Elsethagen, L. Sun, V. Gurumoorthi, J. Chase, J. Li, T. L. Windus, J. Chem. Inf. Model. 2007, 47, 1045-1052.
K. A. Peterson, C. Puzzarini, Theor. Chem. Acc. 2005, 114, 283-296.
D. Figgen, G. Rauhut, M. Dolg, H. Stoll, J. Chem. Phys. 2005, 311, 227-244.
D. Feller, J. Comput. Chem. 1996, 17, 1571-1586.
K. Raghavachari, G. W. Trucks, J. A. Pople, M. Headgordon, Chem. Phys. Lett. 1989, 157, 479-483.
J. A. Pople, M. Head-Gordon, K. Raghavachari, J. Chem. Phys. 1987, 87, 5968-5975.
H. S. Yu, X. He, S. L. Li, D. G. Truhlar, Chem. Sci. 2016, 7, 5032-5051.
F. Weigend, R. Ahlrichs, Phys. Chem. Chem. Phys. 2005, 7, 3297-3305.
S. F. Boys, F. Bernardi, Mol. Phys. 1970, 19, 553.
J. Tomasi, B. Mennucci, R. Cammi, Chem. Rev. 2005, 105, 2999-3093.
Gaussian 16 (Revision C.01), M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, Williams, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, D. J. Fox, Wallingford CT, 2016.
A. T. Keith in AIMAll (Version 14.11.23), TK Gristmill Software, Overland Park KS, USA, 2014.
in ADF2014, SCM, Theoretical Chemistry, Amsterdam, The Netherlands, 2014.
G. te Velde, F. M. Bickelhaupt, E. J. Baerends, C. F. Guerra, S. J. A. Van Gisbergen, J. G. Snijders, T. Ziegler, J. Comput. Chem. 2001, 22, 931-967.
O. A. Stasyuk, R. Sedlak, C. F. Guerra, P. Hobza, J. Chem. Theory Comput. 2018, 14, 3440-3450.
C. Peng, H. Bernhard Schlegel, Isr. J. Chem. 1993, 33, 449-454.
T. Lu, F. Chen, J. Mol. Graphics Modell. 2012, 38, 314-323.
F. A. Bulat, A. Toro-Labbe, T. Brinck, J. S. Murray, P. Politzer, J. Mol. Model. 2010, 16, 1679-1691.
T. Lu, F. Chen, J. Comput. Chem. 2012, 33, 580-592.
F. Weinhold, C. R. Landis, E. D. Glendening, Int. Rev. Phys. Chem. 2016, 35, 399-440.
E. D. Glendening, C. R. Landis, F. Weinhold, J. Comput. Chem. 2013, 34, 1429-1437.
R. G. Dickinson, J. Am. Chem. Soc. 1922, 44, 774-784.
P. S. V. Kumar, V. Raghavendra, V. Subramanian, J. Chem. Sci. 2016, 128, 1527-1536.
G. V. Baryshnikov, B. F. Minaev, V. A. Minaeva, A. T. Podgornaya, H. J. R. J. o G C Ågren, Russ. J. Gen. Chem. 2012, 82, 1254-1262.
F. Cortés-Guzmán, R. F. W. Bader, Complementarity of QTAIM and MO theory in the study of bonding in donor-acceptor complexes, 2005.
W. Zierkiewicz, R. Wysokiński, M. Michalczyk, S. Scheiner, ChemPhysChem 2020, https://doi.org/10.1002/cphc.202000098.
M. Maeda, T. Ito, M. Hori, G. Johansson, Z. Naturforsch. A 1996, 51, 63-70.
H. Wakita, G. Johansson, M. Sandstrom, P. L. Goggin, H. Ohtaki, J. Solution Chem. 1991, 20, 643-668.
P. L. Goggin, G. Johansson, M. Maeda, H. Wakita, Acta Chem. Scand. Ser. A 1984, 38, 625-639.
P. A. Hunt, C. R. Ashworth, R. P. Matthews, Chem. Soc. Rev. 2015, 44, 1257-1288.
M. Vazdar, J. Vymětal, J. Heyda, J. Vondrášek, P. Jungwirth, J. Phys. Chem. A 2011, 115, 11193-11201.
D. Lee, J. Lee, C. Seok, Phys. Chem. Chem. Phys. 2013, 15, 5844-5853.