"The electronic structure of benz(a)anthracene based on the sigma and pi electrons was predicted by the modified intermediate neglect of differential overlap (MINDO) molecular orbital method and compared with the pi electronic structure determined by the Pople method. The crystalline molecular structure was used for both methods. The Pople calculation was also done on the aromatic molecular structure and a combination structure which assumed the bond lengths of the crystal structure and the bond angles of the aromatic structure. Chemical properties predicted by the MINDO and POPLE electronic structures were compared; the MINDO results provided the best agreement with experimental results. Based on the MINDO results, a bonding model for benz(a)anthracene was proposed and was found to be consistent with the known chemical reactivity of benz(a)anthracene. The carcinogenic activity of benz(a)anthracene was considered and possible general types of interactions between the molecule and cellular proteins or nucleic acids was suggested. Several suggestions for additional study were made"--Abstract, page iii.
Beistel, Donald W.
Zung, Joseph T.
Ho, C. Y. (Chung You), 1933-1988
M.S. in Chemistry
University of Missouri--Rolla
ix, 76 pages
© 1970 Patricia Joan Blair, All rights reserved.
Thesis - Open Access
Library of Congress Subject Headings
Benzanthracenes -- Toxicology
Electronic structure -- Mathematical models
Benz(a)Anthracenes -- toxicity
Print OCLC #
Electronic OCLC #
Link to Catalog Record
Blair, Patricia Joan, "The possible correlation of carcinogenic activity with electronic structure of benz(a)anthracene" (1970). Masters Theses. 7168.