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Missouri University of Science and Technology
Carcinogens<br />Benzanthracenes -- Toxicology<br />Electronic structure -- Mathematical models<br />Carcinogenicity testing<br />Benz(a)Anthracenes -- toxicity
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The Possible Correlation Of Carcinogenic Activity With Electronic Structure Of Benz(A)Anthracene, Patricia Joan Blair
The Possible Correlation Of Carcinogenic Activity With Electronic Structure Of Benz(A)Anthracene, Patricia Joan Blair
Masters Theses
"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 …