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Theoretical investigation of C-H center dot center dot center dot H-B dihydrogen bonded complexes of acetylenes with borane-trimethylamine

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Title Theoretical investigation of C-H center dot center dot center dot H-B dihydrogen bonded complexes of acetylenes with borane-trimethylamine
 
Creator SINGH, PC
PATWARI, GN
 
Subject unconventional hydrogen-bonds
proton affinities
ab-initio
clusters
bh3nh3
spectroscopy
energies
phenol
diffraction
density
 
Description Formation of C-H... H-B dihydrogen bonded complexes of acetylene, fluoroacetylene, chloroacetylene, and cyanoacetylene with borane-trimethylamine were investigated with MP2 and B3LYP methods using 6-311++G(d,p) and aug-cc-pVDZ basis sets. The stabilization energies ranged from 6-20 kJ mol(-1). NBO analysis predicts transfer of charge from a B-H bonding orbital to sigma* C-H anti-bonding orbital. It was also found that the lowering of the C-H stretching frequencies of acetylene moiety in the dihydrogen bonded complex does not correlate with other hydrogen bonded complexes, indicating that the supposition of dihydrogen bonding as another type of hydrogen bonding (sigma and pi) may be incorrect. (c) 2005
 
Publisher ELSEVIER SCIENCE BV
 
Date 2011-07-27T02:51:45Z
2011-12-26T12:53:13Z
2011-12-27T05:40:28Z
2011-07-27T02:51:45Z
2011-12-26T12:53:13Z
2011-12-27T05:40:28Z
2006
 
Type Article
 
Identifier CHEMICAL PHYSICS LETTERS, 419(1-3), 5-9
0009-2614
http://dx.doi.org/10.1016/j.cplett.2005.11.003
http://dspace.library.iitb.ac.in/xmlui/handle/10054/7090
http://hdl.handle.net/10054/7090
 
Language en