Synthesis, single crystal structure, spectroscopic characterization and molecular properties of (2E)-3-(2,6-dichlorophenyl)-1-(3,4-dimethoxyphenyl)prop-2-en-1-one

Chidan Kumar, C. S. and Quah, Ching Kheng and Balachandran, V. and Fun, Hoong-Kun and Asiri, A. M. and Chandraju, Siddegowda and Karabacak, Mehmet (2016) Synthesis, single crystal structure, spectroscopic characterization and molecular properties of (2E)-3-(2,6-dichlorophenyl)-1-(3,4-dimethoxyphenyl)prop-2-en-1-one. Journal of Molecular Structure, 1116. 135 - 145.

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Official URL: https://doi.org/10.1016/j.molstruc.2016.02.089

Abstract

A novel (2E)-3-(2,6-dichlorophenyl)-1-(3,4-dimethoxyphenyl)prop-2-en-1-one (DCPDMP) compound has been synthesized and its single crystal has been grown by slow evaporation technique. The structure of the compound has been characterized by FT-IR, FT-Raman and single-crystal X-ray diffraction techniques. The optimized molecular structure, vibrational wavenumbers, corresponding vibrational assignments of the compound have been investigated by means of the density functional theory. The molecule crystallizes in triclinic system, space group P-1 with a = 7.6179 (7), b = 8.5023 (7), c = 12.1967 (10) Å, V = 764.39 (11) Å3 and two molecules in the unit cell. The crystal structure is primarily stabilized through intramolecular C–H … Cl and C–H … O hydrogen bonds and intermolecular C–H … O and weak C–H … π interactions. These inter- and intramolecular interactions are analyzed. Moreover, the molecular electrostatic potential surface of the molecule has been constructed. Global and local reactivity descriptors and dipole moment (μ), static polarizability (α), first order hyperpolarizability (β) and optical gap (ΔE) have been also calculated to study the nonlinear optical (NLO) property of the title compound.

Item Type: Article
Uncontrolled Keywords: Crystal growth, FT-IR and FT-Raman spectra, DFT, NBO and NLO, HOMO-LUMO
Subjects: D Physical Science > Sugar Technology
Divisions: PG Centre Mandya > Sugar Technology
Depositing User: manjula User
Date Deposited: 20 Jun 2019 06:15
Last Modified: 20 Jun 2019 06:15
URI: http://eprints.uni-mysore.ac.in/id/eprint/3472

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