Physical nature of interactions in charge-inverted hydrogen bonds

Autor:	W. Andrzej Sokalski, Mirosław Jabłoński
Rok vydání:	2012
Předmět:	Delocalized electron Hydrogen bond Chemical physics Chemistry Bent molecular geometry General Physics and Astronomy Charge (physics) Bending Interaction energy Physical and Theoretical Chemistry Atomic physics Multipole expansion Decomposition
Zdroj:	Chemical Physics Letters. 552:156-161
ISSN:	0009-2614
DOI:	10.1016/j.cplett.2012.09.061
Popis:	Based on the hybrid variational-perturbation decomposition scheme we show that the electrostatic and delocalization energy terms are the most stabilizing components of the interaction energy of the charge-inverted hydrogen-bond (CIHB). It is shown that the electrostatic multipole term is the only one that closely reproduces the MP2 minimum conformation thus indicating that the bent structure results from a peculiar distribution of charge that can be described by atomic multipole moments of interacting monomers. To isolate the origin of observed bending of CIHB idealized linear structures have been analyzed as well. In this case the delocalization energy term outweighs all other stabilizing terms.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::75b46cc6252f30ecb8f179e59c1148d5 https://doi.org/10.1016/j.cplett.2012.09.061 Zobrazit plný text záznamu Full Text from ScienceDirect