کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5417982 | 1506959 | 2007 | 5 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Theoretical studies on tautomerism of tetrazole derivatives by polarisable continuum method (PCM)
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موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
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چکیده انگلیسی
Computational calculations at B3LYP/6-31++G(d,p) level were employed in the study of the predominant tautomeric forms of 1-H and 2-H tetrazole derivatives (5-NO2, 5-CF3, 5-F, 5-H, 5-NH2, 5-OH, 5-CH3) in the gas phase and solution using PCM model. For electron withdrawing derivatives in the gas phase and solution 2-H forms are more stable and dominant form. For electron releasing groups in the gas phase and solution with low dielectric constants the 2-H form is more stable but in solvents with high dielectric constants 1-H isomer is dominant form. In addition variation of dipole moments and charges on atoms in the solvents are studied.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Structure: THEOCHEM - Volume 820, Issues 1â3, 15 October 2007, Pages 7-11
Journal: Journal of Molecular Structure: THEOCHEM - Volume 820, Issues 1â3, 15 October 2007, Pages 7-11
نویسندگان
Alireza Najafi Chermahini, Masoud Nasr-Esfahani, Zeinab Dalirnasab, Hossein Abdol Dabbagh, Abbas Teimouri,