Record Details

Proton affinity correlations between hydrogen and dihydrogen bond acceptors

DSpace at IIT Bombay

View Archive Info
 
 
Field Value
 
Title Proton affinity correlations between hydrogen and dihydrogen bond acceptors
 
Creator SINGH, PC
PATWARI, GN
 
Subject borane-dimethylamine complex
gas-phase
ab-initio
neutron-diffraction
phenol
spectroscopy
clusters
trimethylamine
amines
energies
 
Description Several series of hydrogen- and dihydrogen-bonded complexes with HCN, C2H2, HF, H2O, CH3CONH2, and CH3COOH as donors and H2O, MeOH, EtOH, MeOMe, NH3, NH2Me, NHMe2, NMe3, NEtMe2, and BH3-NMe3 as acceptors were investigated using the MP2/6-311++G(d,p) level of theory. The total lowering of the X-H stretching frequencies in the hydrogen-bonded complexes were linearly correlated with the proton affinities of the accepting bases. From comparison of hydrogen- and dihydrogen-bonded complexes, a scaling factor to estimate the exact proton affinity of a dihydrogen bond acceptor was developed. Further, the scaling factor involving linear donors (1.204) is marginally higher than that involving nonlinear donor molecules (1.162). Finally, it was found that, given identical conditions, a hydrogen bond will be about 16-20% stronger than a corresponding dihydrogen bond.
 
Publisher AMER CHEMICAL SOC
 
Date 2011-07-14T17:14:57Z
2011-12-26T12:49:05Z
2011-12-27T05:34:47Z
2011-07-14T17:14:57Z
2011-12-26T12:49:05Z
2011-12-27T05:34:47Z
2007
 
Type Article
 
Identifier JOURNAL OF PHYSICAL CHEMISTRY A, 111(16), 3178-3183
1089-5639
http://dx.doi.org/10.1021/jp070031h
http://dspace.library.iitb.ac.in/xmlui/handle/10054/4019
http://hdl.handle.net/10054/4019
 
Language en