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Behjatmanesh, Reza, Safaeian, Negin. (1393). pKa predictions of some aniline derivatives by ab initio calculations. فصلنامه علمی زیست فناوری گیاهان زراعی, 2(Issue 2, pp. 82-163, Serial No. 3), 147-156.
Reza Behjatmanesh; Negin Safaeian. "pKa predictions of some aniline derivatives by ab initio calculations". فصلنامه علمی زیست فناوری گیاهان زراعی, 2, Issue 2, pp. 82-163, Serial No. 3, 1393, 147-156.
Behjatmanesh, Reza, Safaeian, Negin. (1393). 'pKa predictions of some aniline derivatives by ab initio calculations', فصلنامه علمی زیست فناوری گیاهان زراعی, 2(Issue 2, pp. 82-163, Serial No. 3), pp. 147-156.
Behjatmanesh, Reza, Safaeian, Negin. pKa predictions of some aniline derivatives by ab initio calculations. فصلنامه علمی زیست فناوری گیاهان زراعی, 1393; 2(Issue 2, pp. 82-163, Serial No. 3): 147-156.

pKa predictions of some aniline derivatives by ab initio calculations

Iranian chemical communication
مقاله 7، دوره 2، Issue 2, pp. 82-163, Serial No. 3، تیر 2014، صفحه 147-156    اصل مقاله (406.5 K)
نوع مقاله: Original Research Article
نویسندگان
Reza Behjatmanesh* 1؛ Negin Safaeian2
1Payame Noor University
2Department of Chemistry, Payame Noor University, 19395-4697 Tehran, Iran
چکیده
: 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, DPCM model 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-phase Gibbs 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.
کلیدواژه‌ها
Ab initio؛ aniline؛ acidity constant؛ pKa؛ DFT
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