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Theoretical investigation of C–H···H–B dihydrogen bonded complexes of acetylenes with borane-trimethylamine

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Title Theoretical investigation of C–H···H–B dihydrogen bonded complexes of acetylenes with borane-trimethylamine
 
Creator SINGH, PRASHANT CHANDRA
PATWARI, GNARESH
 
Subject hydrogen bonds
fluorine
amines
charge transfer
 
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 σ B–H bonding orbital to σ* 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 (σ and π) may be incorrect.
 
Publisher Elsevier
 
Date 2009-03-02T09:27:31Z
2011-11-25T18:13:36Z
2011-12-26T13:06:47Z
2011-12-27T05:54:47Z
2009-03-02T09:27:31Z
2011-11-25T18:13:36Z
2011-12-26T13:06:47Z
2011-12-27T05:54:47Z
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://hdl.handle.net/10054/825
http://dspace.library.iitb.ac.in/xmlui/handle/10054/825
 
Language en