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, S. 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. pp. 135-145. ISSN 0022-2860

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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 ¼ 7.6179 (7), b ¼ 8.5023 (7), c ¼ 12.1967 (10) Å, V ¼ 764.39 (11) Å3 and two molecules in the unit cell. The crystal structure is primarily stabilized through intramolecular CeH …Cl and CeH… O hydrogen bonds and intermolecular CeH… O and weak CeH … p 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 (m), static polarizability (a), first order hyperpolarizability (b) and optical gap (DE) have been also calculated to study the nonlinear optical (NLO) property of the title compound.

Item Type: Article
Additional Information: Unmapped bibliographic data: PY - 2016/7/15/ [EPrints field already has value set] JO - Journal of Molecular Structure [Field not mapped to EPrints]
Uncontrolled Keywords: Crystal growth, FT-IR and FT-Raman spectra, DFT, NBO and NLO, HOMO-LUMO
Subjects: Physical Sciences > Chemistry
Physical Sciences > Sugar Technology
Divisions: PG Campuses > PG Center, Mandya > Chemistry
PG Campuses > PG Center, Mandya > Sugar Technology
Depositing User: Praveen Kumari B.L
Date Deposited: 07 Sep 2017 06:10
Last Modified: 07 Sep 2017 06:10

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