DSpace at IIT Bombay >
IITB Publications >
Please use this identifier to cite or link to this item:
|Title: ||The C-H center dot center dot center dot H-B dihydrogen bonded borane-trimethylamine dimer: A computational study|
|Authors: ||SINGH, PC|
|Keywords: ||unconventional hydrogen-bonds|
|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|
|Appears in Collections:||Article|
Files in This Item:
There are no files associated with this item.
Items in DSpace are protected by copyright, with all rights reserved, unless otherwise indicated.