SEMI EMPIRICAL AM1 CALCULATIONS OF A FLAVONE: “5,6,7-TRIHYDROXY-4'-METHOXY FLAVONE”

Keywords

Flavones, semi empirical calculations, molecular modeling

How to Cite

Ahmed, T. ., Khan, Z. ., & Tanoli, M. A. K. . (2010). SEMI EMPIRICAL AM1 CALCULATIONS OF A FLAVONE: “5,6,7-TRIHYDROXY-4’-METHOXY FLAVONE”. Pakistan Journal of Marine Sciences, 19(2), 79–83. Retrieved from http://pakjmsuok.com/index.php/pjms/article/view/69

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.

Creative Commons License

This work is licensed under a Creative Commons Attribution 4.0 International License.

Copyright (c) 2010 Tehseen Ahmed, Zahid Khan, M. Asad Khan Tanoli