Regulating function of methyl group on the strength of dihydrogen bond in HBeH-HCCH and HMgH-HCCH complexes

The regulating function of methyl group on the strength of dihydrogen bond was investigated in HBeH-HCCH and HMgH-HCCH complexes at the MP2/6-311++G(3df,2p) level. The bond lengths, infrared spectra, interaction energies, and charge transfers were analyzed. The presence of methyl group in the proton...

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Bibliographic Details
Published inJournal of the Iranian Chemical Society Vol. 6; no. 4; pp. 776 - 783
Main Authors Li, Q. -Z., Dong, X., An, X. -L., Gong, B. -A., Cheng, J. -B.
Format Journal Article
LanguageEnglish
Published Berlin/Heidelberg Springer-Verlag 01.12.2009
Subjects
Analytical Chemistry
Biochemistry
Chemistry
Chemistry and Materials Science
Inorganic Chemistry
Organic Chemistry
Physical Chemistry
Dihydrogen bond
HBeH-HCCH
HMgH-HCCH
Regulating function
Methyl group
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Summary:The regulating function of methyl group on the strength of dihydrogen bond was investigated in HBeH-HCCH and HMgH-HCCH complexes at the MP2/6-311++G(3df,2p) level. The bond lengths, infrared spectra, interaction energies, and charge transfers were analyzed. The presence of methyl group in the proton acceptor enhances the strength of dihydrogen bond, whereas its presence in the proton donor weakens the strength of dihydrogen bond. The charge analyses indicate that the methyl group in the proton donor and acceptor is electron-donating, thus the methyl group in the proton donor plays a negative role, whereas in the proton acceptor it plays a positive role in the formation of dihydrogen bond.
ISSN:1735-207X
1735-2428
DOI:10.1007/BF03246169