Theoretical Study of (RS) - (4-fluorophenyl) (pyridine-2yl) methanol using Density Functional TheoryJournal: International Journal of Science and Research (IJSR) (Vol.3, No. 5)
Publication Date: 2014-05-15
Authors : Sanjeev Kumar Trivedi; C. K. Dixit;
Page : 1635-1639
Keywords : Density functional theory; Vibrational analysis; HOMO-LUMO; MESP;
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.
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