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The aromatic character studies on five-membered heterocycles C3H3X2: DFT calculations

عنوان مقاله: The aromatic character studies on five-membered heterocycles C3H3X2: DFT calculations
شناسه ملی مقاله: MIAUCHEMISTRY01_161
منتشر شده در همایش منطقه ای شیمی در سال 1389
مشخصات نویسندگان مقاله:

E. Vessally - Islamic Azad University, Miyaneh Branch, Miyaneh, Iran
A. Khojasteh - Payame Noor University (PNU), Zanjan, Iran

خلاصه مقاله:
Aromatic character is not a directly measurable or computable quantity. Aromatic character is generally evaluated on the basis of energetic, geometric, and magnetic criteria [1]. There is some procedure for the estimation of aromatic stabilization energies (ASE). Magnetic criterion is measured through nuclear independent chemical shifts, NICS calculations [2]. In this work, the aromatic character was discussed for C3H3X2 (X = O, S, Se, Te, NH, PH, AsH and SbH) through the NICS calculations and geometrical parameter which were calculated at B3LYP/6-311++G(3df,2p) level of theory. The correlations between the aromatic character and the stability were investigated for C3H3X2. The results will be presented and discussed.

صفحه اختصاصی مقاله و دریافت فایل کامل: https://civilica.com/doc/829031/