کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
9591030 | 1507005 | 2005 | 6 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Chemical reactivity analysis on 33â²44â²55â²-hexa chlorobiphenyl-A DFT approach
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
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چکیده انگلیسی
The toxicity of 33â²44â²55â²-hexa chlorobiphenyl (HCBP), a non-ortho substituted polychlorinated biphenyl (PCB) is analyzed using the rotational energy barrier as well as some conceptual density functional theory (DFT) based global and local reactivity descriptors. The flexibility of the molecule is evident from the low value of rotational barrier height. The profiles of global reactivity descriptors and relative energy clearly demonstrate the overall toxic nature whereas the local descriptors provide information about the probable reactive sites of HCBP. The partial charge transfer during the interaction between HCBP and DNA bases/selected base pairs is also computed using Parr's formula. The flexibility and the electron accepting nature of HCBP are shown to be the dominant factors of its toxicity.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Structure: THEOCHEM - Volume 730, Issues 1â3, 7 October 2005, Pages 221-226
Journal: Journal of Molecular Structure: THEOCHEM - Volume 730, Issues 1â3, 7 October 2005, Pages 221-226
نویسندگان
J. Padmanabhan, R. Parthasarathi, V. Subramanian, P.K. Chattaraj,