Loading…

Mutual influence between covalent and noncovalent interactions in H sub(3)N-MCN-XF (X = H, Li, Cl, Br; M = Ag, Cu, Au)

The interplay between covalent and noncovalent interactions has been investigated in H sub(3)N-MCN-XF (X = H, Li, Cl, Br; M = Ag, Cu, Au) complexes using ab initio calculations at the MP2 level of theory. The coinage metal as a substituent has an irregular enhancing effect (Au < Cu < Ag) on th...

Full description

Saved in:
Bibliographic Details
Published in:Molecular physics 2014-04, Vol.112 (8), p.1081-1088
Main Authors: Lv, Han, Zhuo, Hong-Ying, Li, Qing-Zhong, Yang, Xin, Li, Wen-Zuo, Cheng, Jian-Bo
Format: Article
Language:English
Subjects:
Online Access:Get full text
Tags: Add Tag
No Tags, Be the first to tag this record!
Description
Summary:The interplay between covalent and noncovalent interactions has been investigated in H sub(3)N-MCN-XF (X = H, Li, Cl, Br; M = Ag, Cu, Au) complexes using ab initio calculations at the MP2 level of theory. The coinage metal as a substituent has an irregular enhancing effect (Au < Cu < Ag) on the strength of noncovalent interaction in MCN-XF, while the covalent interaction in H sub(3)N-MCN becomes stronger with the reverse order. Interesting cooperativity effects were observed when covalent and noncovalent interactions coexist in the same complex, and they become more prominent for the stronger covalent and noncovalent interactions. These effects have been characterised in detail with the structural, spectroscopic, energetic, and charge transfer features of the complexes.
ISSN:0026-8976
1362-3028
DOI:10.1080/00268976.2013.830788