Masters Theses

Abstract

"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.

Advisor(s)

Beistel, Donald W.

Committee Member(s)

Zung, Joseph T.
Ho, C. Y. (Chung You), 1933-1988

Department(s)

Chemistry

Degree Name

M.S. in Chemistry

Publisher

University of Missouri--Rolla

Publication Date

1970

Pagination

ix, 76 pages

Note about bibliography

Includes bibliographical references (pages 65-66).

Rights

© 1970 Patricia Joan Blair, All rights reserved.

Document Type

Thesis - Open Access

File Type

text

Language

English

Subject Headings

CarcinogensBenzanthracenes -- ToxicologyElectronic structure -- Mathematical modelsCarcinogenicity testingBenz(a)Anthracenes -- toxicity

Thesis Number

T 2494

Print OCLC #

6029412

Electronic OCLC #

869554888

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Chemistry Commons

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