AAU-ETD AAU-ETD
 

Addis Ababa University Libraries Electronic Thesis and Dissertations: AAU-ETD! >
Faculty of Science >
Thesis - Chemistry >

Please use this identifier to cite or link to this item: http://hdl.handle.net/123456789/2132

Title: THEORETICAL STUDIES OF NATURALLY OCCURING HOMOISOFLAVONOIDS GRADUATE PROJECT (Chem.774)
Authors: MERESSA, ABRHA
Advisors: Dr. Ahmed Mustefa
Copyright: Jul-2009
Date Added: 3-May-2012
Abstract: Abstract Nowadays molecular modelling becomes an alternative way for sophisticated and costly experimental techniques. In this project the structures of five naturally occurring homoisoflavonoids namely; 5, 7-dihydroxy-6-methoxy-3-(4’-hydroxybenzyl) chroman-4-one (A), 7-hydroxy-3-(4’-hydroxybenzyl) flavone (B), (E)-7-hydroxy-3-(4’-methoxybenzylidene) chroman-4-one (C), Brazilin (7, 11b-dihydrobenz[b]indeno [1, 2-d] pyran-3, 6a, 9, 10, (6H)-tetrol) (D) and 5, 7-hydroxy-3’, 4’-dimethoxyspiro {2H-1-benzopyran-3-bicyclo [4.2.0] octa [1’.3’.5’]-trien}-4-one (E) are determined by geometry optimization using Density Functional Theory. Comparison of optimized structural parameters like bond lengths, bond angles and torsional (dihedral) angles are extracted. Computation of molecular properties such as NMR shielding tensors (1H and 13C chemical shifts with respect to TMS), infrared harmonic vibrational frequency (scaled with 0.9614) and UV-absorption transitions of these natural homoisoflavonoids are reported here. Calculated results are found to be in good agreement with the experimentally observed values. Though IR absorption frequency spectra and UV absorption spectra were done in gas-phase, the obtained results are in good agreement with the experimental values. vi
URI: http://hdl.handle.net/123456789/2132
Appears in:Thesis - Chemistry

Files in This Item:

File Description SizeFormat
MERESSA ABRHA.pdf484.3 kBAdobe PDFView/Open

Items in the AAUL Digital Library are protected by copyright, with all rights reserved, unless otherwise indicated.

 

  Last updated: May 2010. Copyright © Addis Ababa University Libraries - Feedback