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Please use this identifier to cite or link to this item: http://dspace.library.iitb.ac.in/jspui/handle/10054/7067

Title: The C-H center dot center dot center dot H-B dihydrogen bonded borane-trimethylamine dimer: A computational study
Authors: SINGH, PC
PATWARI, GN
Keywords: unconventional hydrogen-bonds
gas-phase
dimethylamine complex
neutron-diffraction
ab-initio
phenol
bh3nh3
spectroscopy
clusters
Issue Date: 2006
Publisher: ELSEVIER SCIENCE BV
Citation: CHEMICAL PHYSICS LETTERS, 419(1-3), 265-268
Abstract: 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
URI: 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
ISSN: 0009-2614
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