Estimation of intramolecular hydrogen bond energy via molecular tailoring approach.
A novel method, based on the molecular tailoring approach for estimating intramolecular hydrogen bond energies, is proposed. Here, as a case study, the O-H...O bond energy is directly estimated by addition/subtraction of the single point individual fragment energies. This method is tested on polyhydroxy molecules at MP2 and B3LYP levels of theory. It is seen to be able to distinguish between weak ( approximately 1 kcal mol(-1)) and moderately strong ( approximately 5 kcal mol(-1)) hydrogen bonds in polyhydroxy molecules.
Deshmukh
Milind M
MM
Department of Chemistry, University of Pune, Pune 411007, India.
Gadre
Shridhar R
SR
Bartolotti
Libero J
LJ