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Abstract
Flavones are naturally occurring polyphenolic compounds known as nontoxic anti oxidants which mainly come from higher plants including seaweeds. These compounds possess a range of physiological properties and extensive literary information is available, but fewer theoretical insights of these compounds have been explored. In this paper, semi empirical Austin Model 1 (AM1) calculations has been reported for a flavone: “5,6,7-trihydroxy-4'-methoxy flavone” to predict the electronic structure and certain properties e.g. geometry optimization, total energy, dipole moments, and heat of formation etc.
References
Arora, K. and D. Kumar. 2001. Semi-Empirical AM1 and PM3 Calculations for Electronic Structure of a Pyrazolone. Asian J. Chem. 13(4): 1325-1329.
Halgren, T.A. 1999. MMFF VII. Characterization of MMFF94, MMFF94s, and other widely available force fields for conformational energies and for intermolecular‐interaction energies and geometries. J. Computational Chem. 20(7): 730-748.
Krossing, I. and J.M. Slattery. 2006. Semi-empirical methods to predict the physical properties of ionic liquids: An overview of recent developments. Zeitschrift für Physikalische Chemie. 220(10): 1343-1359.
Sabina, H. and R. Aliya. 2009. Seaweed as a New Source of Flavone, Scutellarein 4’- Methyl-Ether. Pak. J. Bot. 41(4): 1927-1930.
Schmidt, M.W., K.K. Baldridge, J.A. Boatz, S.T. Elbert, M.S. Gordon, J.H. Jensen, S. Koseki, N. Matsunaga, K.A. Nguyen, Shyjun Su, T.L. Windus, M. Dupuis and J.A. Montgomery. 1993. General atomic and molecular electronic structure system. J. Computational Chem. 14(11): 1347-1363.
Thompson, M.A., 2004. ArgusLab 4.0. 1. Planaria Software LLC, Seattle, WA.
Zhurko, G. and D. Zhurko. 2009. Chemcraft—Graphical program for working with quantum chemistry computations. Version 1.6. 2009.
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Copyright (c) 2010 Tehseen Ahmed, Zahid Khan, M. Asad Khan Tanoli