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Please use this identifier to cite or link to this item: http://dspace.library.iitb.ac.in/jspui/handle/10054/7090

Title: Theoretical investigation of C-H center dot center dot center dot H-B dihydrogen bonded complexes of acetylenes with borane-trimethylamine
Authors: SINGH, PC
PATWARI, GN
Keywords: unconventional hydrogen-bonds
proton affinities
ab-initio
clusters
bh3nh3
spectroscopy
energies
phenol
diffraction
density
Issue Date: 2006
Publisher: ELSEVIER SCIENCE BV
Citation: CHEMICAL PHYSICS LETTERS, 419(1-3), 5-9
Abstract: 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
URI: 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
ISSN: 0009-2614
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