Wide spectrum of H···H interactions : van der Waals contacts, dihydrogen bonds and covalency
作者： Sławomir J. Grabowski , W. Andrzej Sokalski , Jerzy Leszczynski
DOI: 10.1016/J.CHEMPHYS.2007.06.042
关键词:
摘要: Abstract Dihydrogen bonds (DHBs) as a sub-class of H-bond interactions are analyzed in this paper. The results studies on numerous DHBs obtained at the MP2/6-311++G(d,p) level approximation revealed. Different kinds investigated, from weak H⋯H attributed to van der Waals with binding energies amounting less than 1 kcal/mol, through medium strength, strong possessing characteristics covalent bonds. Bader theory well interaction energy components defined within variation-perturbation method have been applied here understand nature these interactions. relationships between energetic and QTAIM (Quantum Theory “Atoms Molecules”) parameters also analyzed.
harvard.edu
elsevier.com
sci-hub.se 参考文章(50)
Cheérif F. Matta, Hydrogen–Hydrogen Bonding: The Non-Electrostatic Limit of Closed-Shell Interaction Between Two Hydro Hydrogen Bonding—New Insights. pp. 337- 375 ,(2006) , 10.1007/978-1-4020-4853-1_9
Jack D. Dunitz, X-Ray Analysis and the Structure of Organic Molecules ,(1979)
F Richard, R Bader, Atoms in molecules : a quantum theory Clarendon Press. ,(1990)
Linus Pauling, The Nature of the Chemical Bond ,(1939)
W.Andrzej Sokalski, Szczepan M. Roszak, Efficient techniques for the decomposition of intermolecular interaction energy at SCF level and beyond Journal of Molecular Structure-theochem. ,vol. 234, pp. 387- 400 ,(1991) , 10.1016/0166-1280(91)89025-V
Ibon Alkorta, Krzysztof Zborowski, Jose Elguero, Mohammad Solimannejad, Theoretical study of dihydrogen bonds between (XH)2, X = Li, Na, BeH, and MgH, and weak hydrogen bond donors (HCN, HNC, and HCCH). Journal of Physical Chemistry A. ,vol. 110, pp. 10279- 10286 ,(2006) , 10.1021/JP061481X
W.Andrzej Sokalski, Szczepan Roszak, Krzysztof Pecul, An efficient procedure for decomposition of the SCF interaction energy into components with reduced basis set dependence Chemical Physics Letters. ,vol. 153, pp. 153- 159 ,(1988) , 10.1016/0009-2614(88)85203-5
R. Krishnan, J. S. Binkley, R. Seeger, J. A. Pople, Self‐consistent molecular orbital methods. XX. A basis set for correlated wave functions Journal of Chemical Physics. ,vol. 72, pp. 650- 654 ,(1980) , 10.1063/1.438955
Zdzislaw Latajka, Yves Bouteiller, Steve Scheiner, Critical Assessment of Density Functional Methods for Study of Proton Transfer Processes (FHF) Chemical Physics Letters. ,vol. 234, pp. 159- 164 ,(1995) , 10.1016/0009-2614(95)00016-W
Paola Gilli, Valerio Bertolasi, Loretta Pretto, Antonín Lyčka, Gastone Gilli, The Nature of Solid-State N−H···O/O−H···N Tautomeric Competition in Resonant Systems. Intramolecular Proton Transfer in Low-Barrier Hydrogen Bonds Formed by the ···OC−CN−NH··· ⇄ ···HO−CC−NN··· Ketohydrazone−Azoenol System. A Variable-Temperature X-ray Crystallographic and DFT Computational Study Journal of the American Chemical Society. ,vol. 124, pp. 13554- 13567 ,(2002) , 10.1021/JA020589X