Synthesis, spectroscopic characterization, electronic and optical studies of (2Z)-5,6-dimethyl-2-(4-nitrophenyl)methylidene]-2,3-dihydro-1-benzofu ran-3-one

Diwaker and Kumar, C. S. C. and Kumar, A. and Chandraju, S. and Quah, C. K. and Fun, Hoong-Kun (2015) Synthesis, spectroscopic characterization, electronic and optical studies of (2Z)-5,6-dimethyl-2-(4-nitrophenyl)methylidene]-2,3-dihydro-1-benzofu ran-3-one. JOURNAL OF COMPUTATIONAL SCIENCE, 10. pp. 237-246. ISSN 1877-7503

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Official URL: http://doi.org/10.1016/j.jocs.2014.11.005

Abstract

The title compound, (2Z)-5,6-dimethy1-2-(4-nitrophenyl) methylidene1-2,3-dihydro-1-benzo furan-3-one, has been synthesized and characterized using experimental (XRD) and theoretical methods (FTIR, NMR, electronic and optical studies). The compound crystallizes in monoclinic space group P2(1)/c with a = 7.527 (7) A, b=15.9397(15)angstrom, c=13.5106 (10)angstrom, beta = 117.649(4)degrees and Z=4. The initial coordinate geometry obtained by XRD is further used to obtain the optimized ground state geometry of the title compound using DFT/B3LYP/6-311++G (2d,2p) level of theory. Geometrical parameters, vibration frequencies, Gauge invariant atomic orbital (GIAO)H-1 and C-13 NMR chemical shifts of the title compound have been calculated theoretically using the optimized ground state geometry. Apart from this, density of states of different atoms, band gap studies and optical properties have also been studied successfully using theoretical models. (C) 2014 Elsevier B.V. All rights reserved.

Item Type: Article
Additional Information: 3rd Virtual Conference on Computational Chemistry (VCCC), ELECTR NETWORK, AUG 01-31, 2014
Uncontrolled Keywords: Crystal structure; Molecular geometry; Optical properties; Band structure
Subjects: D Physical Science > Sugar Technology
Divisions: PG Centre Mandya > Sugar Technology
Depositing User: Shrirekha N
Date Deposited: 31 May 2019 06:02
Last Modified: 01 Jun 2019 11:41
URI: http://eprints.uni-mysore.ac.in/id/eprint/732

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