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X-Ha center dot center dot center dot C hydrogen bonds in n-alkane-HX (X = F, OH) complexes are stronger than C-Ha <-X hydrogen bonds

Parajuli, R and Arunan, E (2015) X-Ha center dot center dot center dot C hydrogen bonds in n-alkane-HX (X = F, OH) complexes are stronger than C-Ha <-X hydrogen bonds. In: JOURNAL OF CHEMICAL SCIENCES, 127 (6). pp. 1035-1045.

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Official URL: http://dx.doi.org/10.1007/s12039-015-0861-7

Abstract

Computational study of X-Ha <-C and C-Ha <-X hydrogen bonds in n-alkane-HX complexes (X =F,OH, alkane =propane, butane, pentane) has been carried out in this work. Ab initio and density functional theories were used for this study. For n-alkane-H2O complexes both Oa <-H-C and O-Ha <-C hydrogen bonded complex have been found, while for n-alkane-HF complexes, our attempt to optimize Fa <-H-C H-bond was not successful. Like most of the hydrogen bonded systems, strong correlation between binding energy and stretching frequency of H-F and O-H stretching mode was observed. The values of electron density and Laplacian of electron density are within the accepted range for hydrogen bonds. In all these cases, X-Ha <-C hydrogen bonds are found to be stronger than C-Ha <-X hydrogen bonds.

Item Type: Journal Article
Additional Information: Copy right for this article belongs to the INDIAN ACAD SCIENCES, C V RAMAN AVENUE, SADASHIVANAGAR, P B #8005, BANGALORE 560 080, INDIA
Keywords: Hydrogen bond; AIM Theory; BSSE correction
Department/Centre: Division of Chemical Sciences > Inorganic & Physical Chemistry
Depositing User: Id for Latest eprints
Date Deposited: 30 Sep 2015 07:18
Last Modified: 30 Sep 2015 07:18
URI: http://eprints.iisc.ac.in/id/eprint/52486

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