Ab initio MO study on Polychlorinated Dibenzofurans: Chlorine Substitution Pattern, Molecular Characteristics, and Toxity
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Accession number;04A0436003
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| Title;Ab initio MO study on Polychlorinated Dibenzofurans: Chlorine Substitution Pattern, Molecular Characteristics, and Toxity |
| Author;
HIROKAWA SHOJI
(Kyushu Univ., Graduate School, JPN)
IMASAKA TOMOKO
(Kyushu Univ., Graduate School, JPN)
IMASAKA TOTARO
(Kyushu Univ., Graduate School, JPN)
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Journal Title;Nippon Kagakkai Koen Yokoshu
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Journal Code:S0493A
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ISSN:0285-7626
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VOL.84th;NO.1;PAGE.6(2004)
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| Figure&Table&Reference;FIG.2 |
| Pub. Country;Japan |
| Language;Japanese |
| Abstract;The toxicity of polychlorinated dibenzo-p-dioxins (PCDDs) and polychlorinated dibenzofurans (PCDFs) is sensitive to both the number and position of chlorine substituents. The molecular properties of PCDFs such as electric characteristics, ionization energies, and electronegativities were obtained by using ab initio MO calculations. Relationships among chlorine substitution pattern, toxicity, and the molecular properties were studied extensively. It was confirmed that there exists a good correlation between some molecular properties and toxicological ones. (author abst.) |
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