Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
5416786 | Journal of Molecular Structure: THEOCHEM | 2010 | 6 Pages |
Abstract
In this work, a systematic theoretical investigation on a series of dimeric complexes formed between MH2 and HX has been carried out by employing correlated ab initio methods. It was shown that besides dihydrogen bonds, there also exists novel noncovalent Xâ¯H interactions between the two molecules, which have similar characteristics to traditional halogen bonds. Upon complexation, the HX bonds tend to elongate in all cases, concomitant with red-shifts of the HX stretching frequencies. Xâ¯H interaction energies, calculated at the MP2/aug-cc-pvtz level, range from â2.11 to â11.78 kJ/mol; the interactions are much weaker than corresponding dihydrogen bonds. The major stabilization source of dihydrogen and halogen bonds arises from the electrostatic force, while charge-transfer force plays a minor role in the formation of the complexes. AIM analyses further confirm the presence of Xâ¯H interactions in the systems, and the electron density at bond critical points correlates fairly well with the interaction energy.
Keywords
Related Topics
Physical Sciences and Engineering
Chemistry
Physical and Theoretical Chemistry
Authors
Junming Lu, Yunxiang Lu, Weiliang Zhu,