Title of article
Accurate pKa calculations for trimethylaminium ion with a variety of basis sets and methods combined with CPCM continuum solvation methods
Author/Authors
Abul Kashem Liton، نويسنده , , M. and Idrish Ali، نويسنده , , M. and Tanvir Hossain، نويسنده , , M.، نويسنده ,
Issue Information
روزنامه با شماره پیاپی سال 2012
Pages
6
From page
1
To page
6
Abstract
The relative pKa value of trimethylaminium ion has been successfully calculated with a variety of methods and basis sets. Solvation energies have been calculated using CPCM continuum model of solvation at the HF and DFT methods with various types of basis sets. Excellent agreement with experiment was obtained using CPCM solvation energies at the B3LYP/6-311g(d) method.
Keywords
solvation energy , DFT , G2 , PKA , CPCM
Journal title
Computational and Theoretical Chemistry
Serial Year
2012
Journal title
Computational and Theoretical Chemistry
Record number
2285956
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