کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5416621 | 1506903 | 2010 | 6 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
A theoretical comparison of the chemical shifts of three related heterocycles: 1H-pyrazoles, 1H-1,2,4-triazoles and 1H-1,2,4-diazaphospholes
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موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
چکیده انگلیسی
Seventeen derivatives of 1H-pyrazoles, 1H-1,2,4-triazoles and 1H-1,2,4-diazaphospholes (three of them existing in two tautomeric forms, thus forming 20 families of compounds) were studied theoretically. At the GIAO/B3LYP/6-311++G(d,p) level, the calculations reproduce fairly well the available experimental chemical shifts. The completeness of the calculated absolute shieldings allows to discuss the relationships between the 4-position (CH, C, N and P) chemical shifts. There are noticeable differences due to the different contributions of the substituents at positions 3 and 5.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Structure: THEOCHEM - Volume 942, Issues 1â3, 28 February 2010, Pages 1-6
Journal: Journal of Molecular Structure: THEOCHEM - Volume 942, Issues 1â3, 28 February 2010, Pages 1-6
نویسندگان
Ibon Alkorta, Fernando Blanco, José Elguero,