A new chalcone structure of (E)-1-(4-Bromophenyl)-3-(napthalen-2-yl)prop-2-en-1-one: Synthesis, structural characterizations, quantum chemical investigations and biological evaluations

Article ID	Journal	Published Year	Pages	File Type
7671303	Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy	2015	39 Pages	PDF

Abstract

The structural investigations of the chalcone compound of (E)-1-(4-Bromophenyl)-3-(napthalen-2-yl)prop-2-en-1-one (C19H13BrO) has been carried out by quantum chemical methods (HF and B3LYP) at 6-311++G(d,p) basis set with comparison to the geometrical parameters, FTIR and NMR analysis. In addition, HOMO-LUMO energy gap, natural bond orbital (NBO) analysis and nonlinear optical (NLO) properties are also discussed.

Keywords

Spectroscopic analyses Molecular structure Density functional Hartree–Fock Chalcone

Related Topics

Physical Sciences and Engineering Chemistry Analytical Chemistry

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A new chalcone structure of (E)-1-(4-Bromophenyl)-3-(napthalen-2-yl)prop-2-en-1-one: Synthesis, structural characterizations, quantum chemical investigations and biological evaluations

Authors

Kaliyaperumal Thanigaimani, Suhana Arshad, Nuridayanti Che Khalib, Ibrahim Abdul Razak, C. Arunagiri, A. Subashini, Shaida Fariza Sulaiman, Nurul Shafiqah Hashim, Kheng Leong Ooi,