V. Meenatchi, K. Muthu, M. Rajasekar
Mar 4, 2015
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Journal
Molecular Crystals and Liquid Crystals
Abstract
Single crystals of 3-(4-fluorophenyl)-1-(4-methylphenyl)prop-2-en-1-one (FMPP) have been grown by mixed solvent system ethanol and chloroform 2:1 (v/v) at room temperature. Single crystal X–ray diffraction reveals that FMPP belongs to monoclinic system with four molecules in the unit cell. The structure and the crystallinity of the material were further confirmed by FT-IR, FT-Raman, and powder X–ray diffraction analyses. The band gap energy is estimated by Kubelka–Munk algorithm using DRS data. Theoretical calculations were performed to derive the optimized geometry and the first-order molecular hyperpolarizability (β) values. The as-grown crystal is further characterized by GC-Mass, SEM, and thermal analyses.