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|Title: ||Theoretical study of C-H center dot center dot center dot H-B dihydrogen bonded complexes between inert molecules FNgCCH (Ng = Ar and Kr) and borane-amines|
|Authors: ||SINGH, PC|
|Keywords: ||CHARGE-TRANSFER MOLECULES|
|Issue Date: ||2011|
|Publisher: ||ELSEVIER SCIENCE BV|
|Citation: ||CHEMICAL PHYSICS,389(1-3)96-101|
|Abstract: ||C-H center dot center dot center dot H-B dihydrogen bonding in inert molecules have been explored by studying FNgCCH (Ng = Ar, Kr) complexes with BH(3)-NH(3), BH(3)-NH(2)Me and BH(3)-NHMe(2) at MP2/6-311++G(d,p) and MP2/aug-cc-pVDZ level of theories. The H center dot center dot center dot H contact distances are found to be less than 2.4 angstrom while binding energies are in the range of 15-18 kJ mol(-1). Furthermore, changes in C-H and B-H stretching frequencies authenticate to the formation of C-H center dot center dot center dot H-B dihydrogen bonding in these complexes. Moreover, properties of C-H center dot center dot center dot H-B dihydrogen bonding have also been supplemented by molecular electrostatic potential derived charge, natural population, natural bond order and atoms in molecules analysis. Strength of hydrogen bonding and dihydrogen bonding in inert complexes have been compared under identical condition and it has been found that strength of dihydrogen bonded complexes are similar to 15% weaker as compared to hydrogen bonded complexes. (C) 2011 Elsevier B.V. All rights reserved.|
|Appears in Collections:||Article|
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