Investigation of Quantitative Structure Activity Relationship Parameters on the m-Substituted Pyridine Compound: A GAMMESS Study
Corresponding Author(s) : Ammar Abdul Sattar Ibrahim
dr.ammar_1974@yahoo.com
Asian Journal of Chemistry,
Vol. 23 No. 1 (2011): Vol 23 Issue 1
Abstract
The influence of the meta substituents on the electronic properties of the pyridine compound were studied using GAMMESS package with Hartree-Fock at basis set (STO-3G) level. Hartree- Fock was used to find the minimization 3D-geometry of the molecules. It can be seen a direct relationship between Hammett constants (ss) and the experimental values (pKa). The charges, HOMO, LUMO, hardness (h), electronic chemical potential (μ), the maximum electronic charges (DNmax) and global electrophilicity index (w) were determined and used for prediction the pKa values.
Keywords
QSAR
Substituent effect
Pyridine compound
pKa Values
Hardness
Global electrophilicity index
HOMO
LUMO
Abdul Sattar Ibrahim, A. (2010). Investigation of Quantitative Structure Activity Relationship Parameters on the m-Substituted Pyridine Compound: A GAMMESS Study. Asian Journal of Chemistry, 23(1), 215–218. Retrieved from https://asianpubs.org/index.php/ajchem/article/view/10065
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