The C–H···H–B dihydrogen bonded borane-trimethylamine dimer: a computational study
DSpace at IIT Bombay
View Archive InfoField | Value | |
Title |
The C–H···H–B dihydrogen bonded borane-trimethylamine dimer: a computational study
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Creator |
SINGH, PRASHANT CHANDRA
PATWARI, GNARESH |
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Subject |
chemical bonds
computer simulation electric charge hydrogen bonds |
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Description |
Formation of C–H···H–B dihydrogen bonded borane-trimethylamine dimer was investigated using ab initio and DFT-B3LYP methods using several basis sets. The H···H contact distance of less than 2.4 Å was used as a criterion to infer the formation of dihydrogen bonds. MP2 was the only method, which consistently predicted the formation of the C–H···H–B dihydrogen bonded dimer, with the stabilization energy in around 20 kJ mol−1. Further, molecular electrostatic potential derived charges as well as charges from the natural population analysis and AIM analysis support the formation of the dihydrogen bonding between oppositely charged hydrogen atoms.
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Publisher |
Elsevier
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Date |
2009-03-02T09:27:18Z
2011-11-25T18:13:06Z 2011-12-26T13:06:33Z 2011-12-27T05:54:33Z 2009-03-02T09:27:18Z 2011-11-25T18:13:06Z 2011-12-26T13:06:33Z 2011-12-27T05:54:33Z 2006 |
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Type |
Article
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Identifier |
Chemical Physics Letters 419(1-3), 265-268
0009-2614 http://dx.doi.org/10.1016/j.cplett.2005.11.094 http://hdl.handle.net/10054/824 http://dspace.library.iitb.ac.in/xmlui/handle/10054/824 |
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Language |
en
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