Synthesis and characterization of an anticoagulant 4-hydroxy-1-thiocoumarin by FTIR, FT-Raman, NMR, DFT, NBO and HOMO–LUMO analysis

V Arjunan, R Santhanam, S Sakiladevi…

Index: Journal of Molecular Structure, , vol. 1037, p. 305 - 316

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Citation Number: 16

Abstract

... Journal of Molecular Structure. ... mapped with electrostatic potential surface depict the shape, size, charge density distribution and the site of chemical reactivity of ... program [33] has been utilized to construct the MEP surface, the shape of highest occupied molecular orbital (HOMO ...