Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
5395236 | Computational and Theoretical Chemistry | 2011 | 7 Pages |
Abstract
The charge-assisted hydrogen bond (CAHB) was investigated for a set of H-bridges of N-Hâ¯Cl type. The properties of these bonds, i.e. interaction energy and electron density measured in a specific point of the bond, were represented as functions of Hâ¯Cl distance. It appears that the energy of interaction is very strongly affected by formal charges, which may be explained by the presence of efficient interaction between formal ions. Surprisingly, the electron density measured in the H-bond critical point is totally independent of the formal charges. For the given Hâ¯Cl distance the ÏBCP value is the same, no matter whether neutral molecules or oppositely charged ions interact with each other.
Related Topics
Physical Sciences and Engineering
Chemistry
Physical and Theoretical Chemistry
Authors
Barbara Bankiewicz, Marcin Palusiak,