theoretical study of solvent effect on nmr shielding for pyrazole and pyrazoline
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abstract
the physical and chemical properties of pyrazole and pyrazoline molecules were theoreticallystudied by gaussian 03, software with nmr and molecular orbital calculations at b3lyp/6-31g andb3lyp/6-31+g(d) levels, in gas phase and solution. in this study a comparison effect of threesolvents with different dielectric constants on pyrazole and pyrazoline molecules in aspect energyinteraction between solute and solvent, and nmr shielding parameters (ppm) such as, iso (isotropic), aniso ( anisotropic), anisotropic magnetic shielding tensor, , chemical shift, , totalatomic charge and asymmetry parameter, , were performed. these parameters were calculated byusing the giao method. the results show solvent-induced shielding variation is more stronglyrelated to the intensity of the solvent reaction field rather than on the change of molecular geometryinduced by the solvent.
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Journal title:
journal of physical and theoretical chemistryجلد ۱۱، شماره ۲، صفحات ۷۵-۸۴
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