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The C–H···H–B dihydrogen bonded borane-trimethylamine dimer: a computational study

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Title The C–H···H–B dihydrogen bonded borane-trimethylamine dimer: a computational study
 
Creator SINGH, PRASHANT CHANDRA
PATWARI, GNARESH
 
Subject chemical bonds
computer simulation
electric charge
hydrogen bonds
 
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.
 
Publisher Elsevier
 
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
 
Type Article
 
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
 
Language en