Theoretical study of the influence of para- and meta-substituents on X-pyridine HF hydrogen bonding |
| |
Authors: | Ali Ebrahimi Mostafa Habibi Hamid Reza Masoodi |
| |
Institution: | aDepartment of Chemistry, University of Sistan & Balouchestan, P.O. Box 98135-674, Zahedan, Iran |
| |
Abstract: | The effects of O−, N (CH3)2, NH (CH3), NH2, C2H5, CH3, OH, F, Cl, OF, Br, NO2 and substituents in para- and meta-positions on X-pyridine HF hydrogen bond has been studied by HF, B3LYP and MP2 methods using 6-311++G(d,p) basis set. The relationship between hydrogen bond formation energy ΔE and electron donating (or withdrawing) of substituents has been investigated. In this respect, population analysis has been performed by atoms in molecules (AIM) and natural bond orbital (NBO) theories. The results of AIM and NBO analyses are in good agreement with calculated energy values. The relationship between Hammett coefficient and complexation energy has been established and the ρ constant has been calculated for hydrogen bonding. There is a relationship between σ and ΔE with a correlation coefficient equal to 0.94. |
| |
Keywords: | Pyridine Hydrogen bond Hammett coefficient Meta- and para-substituents NBO AIM |
本文献已被 ScienceDirect 等数据库收录! |
|