期刊
CHEMICAL PHYSICS
卷 415, 期 -, 页码 207-213出版社
ELSEVIER SCIENCE BV
DOI: 10.1016/j.chemphys.2013.01.009
关键词
Intramolecular interaction; Interaction energy; Repulsive interaction; Halogen bond; Bond path; Bond critical point; Atoms in molecules
资金
- Interdisciplinary Centre for Mathematical and Computational Modelling (ICM) of the University of Warsaw
- Wroclaw Center for Networking and Supercomputing
Even though a bond path and the corresponding bond critical point were found for the intramolecular X center dot center dot center dot O (X = Cl, Br) interaction in 3-halogenopropenal, thus according to QTAIM suggesting the stabilizing nature of this interaction, it was shown that this contact is repulsive. In order to utilize the well-defined energy of the intermolecular interaction, a dimer model was used. The C-X center dot center dot center dot O=C fragment from the ZZ conformer of 3-halogenopropenal was preserved with its original geometrical arrangement. Such approach leads to the conclusion according to which the presence of a bond path and the corresponding bond critical point do not necessarily indicate a stabilizing interaction between a pair of atoms, but rather is a direct consequence of a large accumulation of the electron density between atoms. Values of QTAIM parameters characterizing both BCP of X center dot center dot center dot O and RCP remain rather unchanged if the C-X center dot center dot center dot O=C fragment with its preserved geometry is embedded in a dimer. It was also shown that atoms X and O are interacting by negative surfaces of the molecular electrostatic potential. Also the charge transfer between interacting fragments is opposite to expected. (C) 2013 Elsevier B.V. All rights reserved.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据