• P-ISSN 0974-6846 E-ISSN 0974-5645

Indian Journal of Science and Technology


Indian Journal of Science and Technology

Year: 2017, Volume: 10, Issue: 21, Pages: 1-16

Original Article

Crystallographic and Bonding Analysis of 3-(4-Chlorophenyl)-5, 7-dimethoxy-4H-chromen4-one Holding Spectral and Computational Studies


Objectives: To determine structural properties, thermal properties, hydrogen bonding and charge transfer interactions of title compound experimentally as well as theoretically. Methods/Statistical Analysis: Single crystal XRD, Vibrational spectra (FT-IR,FT-Raman, UV-Vis, NMR) compared with computational data using Gaussian’09 program package. Computational analysis such as Normal Co-ordinate Analysis (NCA), Natural Population Analysis (NPA), Natural Bond Orbital Analysis (NBO) predicts charge transfer interactions and hydrogen bonding interactions. Findings: Hydrogen bonding revealed from both experimental and computational studies confirms the bioactivity of title compound. Critical parameter in determining electrical transport properties and better antioxidant efficiency is frontier orbital energy gap, which leads to potential activity as a drug candidate. Thermal analysis reveals that this sample can be utilized for opto-electronic and photonic device applications up to 300°C. Application/Improvements: Methoxyis of lavoneshave ability to increase lean muscle mass, fat loss in the body and to reduce cortisol levels. Since the title compound is a derivative of is of lavone family, further studies like antioxidant activity, in-silico and in-vitro analysis can be done to confirm whether the title compound can be used for pharmaceutical purpose.

Keywords: NBO, NPA, NMR, TG-DTA, UV-Vis, Vibrational Spectra


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