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Theoretical study of solvent effect on NMR shielding for Pyrazole and Pyrazoline | ||
| Journal of Physical & Theoretical Chemistry | ||
| مقاله 4، دوره 11، شماره 2، مهر 2014، صفحه 75-84 اصل مقاله (251.03 K) | ||
| نوع مقاله: Research Paper | ||
| نویسنده | ||
Farideh Keshavarz Rezaei 
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| - | ||
| چکیده | ||
| The physical and chemical properties of Pyrazole and Pyrazoline molecules were theoretically studied by Gaussian 03, software with NMR and Molecular orbital calculations at B3LYP/6-31G and B3LYP/6-31+G(d) levels, in gas phase and solution. In this study a comparison effect of three solvents with different dielectric constants on Pyrazole and Pyrazoline molecules in aspect energy interaction between solute and solvent, and NMR shielding parameters (ppm) such as, Iso ( Isotropic), Aniso ( Anisotropic), anisotropic magnetic shielding tensor, , chemical shift, , total atomic charge and asymmetry parameter, , were performed. These parameters were calculated by using the GIAO method. The results show solvent-induced shielding variation is more strongly related to the intensity of the solvent reaction field rather than on the change of molecular geometry induced by the solvent. | ||
| کلیدواژهها | ||
| Pyrazole؛ Pyrazoline؛ NMR shielding؛ Solvent effects | ||
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آمار تعداد مشاهده مقاله: 769 تعداد دریافت فایل اصل مقاله: 514 |
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