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گواهی نمایه سازی مقاله pKa predictions of some aniline derivatives by ab initio calculations

عنوان مقاله: pKa predictions of some aniline derivatives by ab initio calculations
شناسه (COI) مقاله: JR_ICC-2-2_007
منتشر شده در فصلنامه ارتباطات شیمی ایران در سال ۱۳۹۳
مشخصات نویسندگان مقاله:

Reza Behjatmanesh-Ardakani - Department of Chemistry, Payame Noor University, 19395-4697 Tehran, Iran
Negin Safaeian - Department of Chemistry, Payame Noor University, 19395-4697 Tehran, Iran

خلاصه مقاله:
In this work, different levels of theory containing HF, B3LYP, and MP2 with different basis sets such as 6-31G, 6-31G*, 6-311G, 6-311+G, 6-31+G*, 6-31+G are used to predict relative acidity constants of some aniline derivatives. Three different kinds of radii containing UAHF, Bondi, and Pauling are used to study how cavity forms change acidity constants. In all cases, DPCMmodel is used to simulate solvation Gibbs free energy. Furthermore, one similar level and basis set has been linked to IEFPCM and DPCM models to compare the results.To relate gas-phaseGibbs free energy to the solution Gibbs free energy, a simple thermodynamic cycle is used. Results show that quantum chemical calculations are robust techniques for estimating acidity constants.

کلمات کلیدی:
Ab initio, aniline, acidity constant, pKa, DFT

صفحه اختصاصی مقاله و دریافت فایل کامل: https://www.civilica.com/Paper-JR_ICC-2-2-JR_ICC-2-2_007.html