Structural, thermal and quantum chemical studies of p-coumaric and caffeic acids

Kumar, Naresh and Pruthi, Vikas and Goel, Nidhi (2015) Structural, thermal and quantum chemical studies of p-coumaric and caffeic acids. In: JOURNAL OF MOLECULAR STRUCTURE, 1085 . pp. 242-248.

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Abstract

Two hydroxycinnamic acids viz., p-coumaric, and caffeic acids have been extracted and purified from Parthenium hysterophorus, subsequently characterized by elemental analysis, FT-IR, NMR, single crystal X-ray crystallography. The optimized structures of these acids were calculated in terms of density functional theory by Gaussian 09. The validation of experimental and theoretically obtained data for structural parameters such as bond lengths and bond angles has have been carried out to analyze the statistical significance by curve fitting analysis and the values of correlation coefficient found to be 0.985, 0.992, and 0.984, 0.975 in p-coumaric, and caffeic acids, respectively. The calculated HOMO and LUMO energies show the eventual charge transfer interaction within the molecule. Thermal studies were also carried out by thermogravimetry (TG), differential thermogravimetric analysis (DTA), and derivative thermogravimetry (DTG). (C) 2014 Elsevier B.V. All rights reserved.

Item Type:	Journal Article
Publication:	JOURNAL OF MOLECULAR STRUCTURE
Publisher:	ELSEVIER SCIENCE BV
Additional Information:	Copy right for this article belongs to the ELSEVIER SCIENCE BV, PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS
Keywords:	Hydroxycinnamic acids; Single crystal X-ray diffraction; Density functional theory; Thermolysis
Department/Centre:	Division of Chemical Sciences > Inorganic & Physical Chemistry
Date Deposited:	20 Apr 2015 10:50
Last Modified:	20 Apr 2015 10:50
URI:	http://eprints.iisc.ac.in/id/eprint/51276

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