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The C-H center dot center dot center dot H-B dihydrogen bonded borane-trimethylamine dimer: A computational study

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Title The C-H center dot center dot center dot H-B dihydrogen bonded borane-trimethylamine dimer: A computational study
 
Creator SINGH, PC
PATWARI, GN
 
Subject unconventional hydrogen-bonds
gas-phase
dimethylamine complex
neutron-diffraction
ab-initio
phenol
bh3nh3
spectroscopy
clusters
 
Description Formation of C-(HH)-H-. . .-B dihydrogen bonded borane-trimethylamine dimer was investigated using ab initio and DFT-B3LYP methods using several basis sets. The (HH)-H-. . . contact distance of less than 2.4 angstrom 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-(HH)-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. (c) 2005
 
Publisher ELSEVIER SCIENCE BV
 
Date 2011-07-27T00:55:09Z
2011-12-26T12:52:55Z
2011-12-27T05:39:54Z
2011-07-27T00:55:09Z
2011-12-26T12:52:55Z
2011-12-27T05:39:54Z
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://dspace.library.iitb.ac.in/xmlui/handle/10054/7067
http://hdl.handle.net/10054/7067
 
Language en