کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
9591824 | 1507015 | 2005 | 6 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Conformational flexibility of antifungal atropisomeric strobilurin analogues: a quantum mechanical investigation
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
چکیده انگلیسی
Quantum mechanical calculations were performed on novel N-phenyl-triazolone inhibitors of the mitochondrial bc1 complex. Both conformational flexibility and rotational barrier were examined. For all of the triazolones investigated, there is generally a large inter-ring torsion angle. The rotational barrier varies considerably among these analogues. For example, when a 6-methyl group is substituted on the phenyl ring at a position ortho to the triazolone, the calculated barrier is large enough to allow atropisomers to be stable even at room temperature. The calculated results are in agreement with experimental studies.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Structure: THEOCHEM - Volume 719, Issues 1â3, 14 April 2005, Pages 69-74
Journal: Journal of Molecular Structure: THEOCHEM - Volume 719, Issues 1â3, 14 April 2005, Pages 69-74
نویسندگان
Ya-Jun Zheng, Daniel A. Kleier,