کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
9591721 | 1507012 | 2005 | 8 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Quantum mechanical calculations on phenoxathiin and azaphenoxathiins heterocycles
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موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
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چکیده انگلیسی
The structure of phenoxathiin C6H4SOC6H4 as well as the effect of including electronegative nitrogen atoms in the arene rings of phenoxathiin have been studied using the ab initio method at the B3LYP/(6-31+G)+d basis set level. Successive inclusion of nitrogen atoms resulted in an increase of the puckering angles of the azaphenoxathiin molecules. The calculations reproduced the observed bond length, bond angles and dihedral angles previously studied by X-ray measurements. The calculated barriers to planarity were found to correlate with the calculated puckering angels. The study predicts the configuration of several not yet synthesized azaphenoxathiin derivatives.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Structure: THEOCHEM - Volume 723, Issues 1â3, 20 May 2005, Pages 223-230
Journal: Journal of Molecular Structure: THEOCHEM - Volume 723, Issues 1â3, 20 May 2005, Pages 223-230
نویسندگان
Iman A. Gad El-karim,