A comparative study on vibrational, conformational and electronic structure of 2-(hydroxymethyl)pyridine and 3-(hydroxymethyl)pyridine

被引：20

作者：

Arjunan, V. ^{[1
]}

Balamourougane, P. S. ^{[2
]}

Govindaraja, S. Thillai ^{[3
]}

Mohan, S. ^{[4
]}

机构：

[1] Kanchi Mamunivar Ctr Postgrad Studies, Dept Chem, Pondicherry 605008, India

[2] PRIST Univ, Ctr Res & Dev, Vallam 613403, Thanjavur, India

[3] IFET Coll Engn, Dept Chem, Villupuram 605108, India

[4] Hawassa Univ, Dept Phys, Hawassa, Ethiopia

来源：

JOURNAL OF MOLECULAR STRUCTURE | 2012年 / 1018卷

关键词：

2-(Hydroxymethyl)pyridine; 3-(Hydroxymethyl)pyridine; DFT; FTIR; FT-Raman; MESP; DENSITY-FUNCTIONAL THEORY; NORMAL-COORDINATE ANALYSIS; PRIMARY PHOTOCHEMICAL PROCESS; 4-NITROPYRIDINE N-OXIDE; MOLECULAR-STRUCTURE; FT-RAMAN; RING DISTORTIONS; AB-INITIO; SCALING FACTORS; GASEOUS-PHASE;

D O I：

10.1016/j.molstruc.2012.03.017

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

Comprehensive theoretical and experimental FTIR and FT-Raman spectroscopic studies of 2-(hydroxymethyl)pyridine (2HMP) and 3-(hydroxymethyl)pyridine (3HMP) have been carried out by using DFT/B3LYP method with 6-311++G**, 6-31G** and cc-pVTZ basis sets. The most stable geometry of the compounds has been determined from the PES scan. The temperature dependence of thermodynamic properties has been analysed. Molecular electrostatic surface potential, total electron density distribution and frontier molecular orbitals are constructed at B3LYP/6-311++G** level to understand the electronic properties. The charge density distribution and site of chemical reactivity of the molecules has been obtained by mapping electron density isosurface with electrostatic potential surfaces. The electronic properties, HOMO and LUMO energies were measured by time-dependent ID-OFT approach. The effect of hydroxymethyl group on the pyridine ring vibrations has been discussed. (C) 2012 Elsevier B.V. All rights reserved.

引用

页码：156 / 170

页数：15

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