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Research Paper | Physics Science | India | Volume 6 Issue 9, September 2017 | Rating: 6.5 / 10

Theoretical Study of (RS) - (4-fluorophenyl) (pyridine-2yl) methanol using Density Functional Theory

Sanjeev Kumar Trivedi ^[2] | C. K. Dixit

Abstract: The theoretical study of (RS) - (4-fluorophenyl) (pyridine-2yl) methanol has been carried out using DFT at B3LYP/6-31++G (d, p) level. Theoretical IR and normal mode analysis of title compound has also been calculated. The structure activity relationship based on the study of frontier orbital gap and molecular electrostatic potential map of the (RS) - (4-fluorophenyl) (pyridine-2yl) methanol has been used to understand the active sites of the molecule under study.

Keywords: Density functional theory, Vibrational analysis, HOMO-LUMO, MESP

Edition: Volume 6 Issue 9, September 2017,

Pages: 1635 - 1639