Enhancing Effects of the Cyano Group on the C-X∙∙∙N Hydrogen or Halogen Bond in Complexes of X-Cyanomethanes with Trimethyl Amine: CH<sub>3−n</sub>(CN)<sub>n</sub>X∙∙∙NMe<sub>3</sub>, (n = 0–3; X = H, Cl, Br, I)

Enhancing Effects of the Cyano Group on the C-X∙∙∙N Hydrogen or Halogen Bond in Complexes of X-Cyanomethanes with Trimethyl Amine: CH<sub>3−n</sub>(CN)<sub>n</sub>X∙∙∙NMe<sub>3</sub>, (n = 0–3; X = H, Cl, Br, I)

In this paper, density functional theory and wave function theory calculations are carried out to investigate the strength and nature of the intermolecular C-X∙∙∙N bond interaction as a function of the number of cyano groups, CN, in the X-bond donor while maintaining the X-bond acceptor as fixed. Sp...

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Bibliographic Details
Main Authors: Rubén D. Parra, Sławomir J. Grabowski
Format: Article
Language:English
Published: MDPI AG 2022-09-01
Series:International Journal of Molecular Sciences
Subjects:
halogen bond
hydrogen bond
density functional theory
ab initio calculations
Online Access:https://www.mdpi.com/1422-0067/23/19/11289

Internet

https://www.mdpi.com/1422-0067/23/19/11289

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