Theoretical Study of (Rs) - (4-Bromophenyl) (Pyridine-2yl) Methanol Using Density Functional Theory
Journal Title: International Journal of Physics and Research (IJPR) - Year 2017, Vol 7, Issue 5
Abstract
At B3LYP/6-311+G (d, p) level, a theoretical study of (RS)-(4-bromophenyl) (pyridine-2yl) methanol was carried out using density functional theory (DFT). Calculation has also been made by theoretical IR and normal mode analysis of title compound. To understand the molecules’ active sites, which are under study, the structure activity relationship based on the study of molecular electrostatic potential map of (RS)-(4-bromophenyl) (pyridine-2yl) methanol and frontier orbital gap was used.
Authors and Affiliations
Sanjeev Kumar Trivedi
Keywords
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