Conformations of n-butyl imidazole: Matrix isolation infrared and DFT studies

被引：3

作者：

Ramanathan, N. ^{[1
]}

Sundararajan, K. ^{[1
]}

Sankaran, K. ^{[1
]}

机构：

[1] Indira Gandhi Ctr Atom Res, Mat Chem Div, Chem Grp, Analyt Chem & Spect Sect, Kalpakkam 603102, Tamil Nadu, India

来源：

SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY | 2015年 / 139卷

关键词：

n-Butyl imidazole; Conformations; Matrix isolation; Infrared spectroscopy; DFT; TEMPERATURE IONIC LIQUIDS; 1-BUTYL-3-METHYLIMIDAZOLIUM CHLORIDE; ELECTROCHEMICAL-BEHAVIOR; SOLVENTS; HYPERCONJUGATION; SPECTROSCOPY; EXTRACTION; URANIUM(VI); RECOVERY; SPECTRA;

D O I：

10.1016/j.saa.2014.12.025

中图分类号：

O433 [光谱学];

学科分类号：

0703 ; 070302 ;

摘要：

Conformations of n-butyl imidazole (B-IMID) were studied using matrix isolation infrared spectroscopy by trapping in argon, xenon and nitrogen matrixes using an effusive nozzle source. The experimental studies were supported by DFT computations performed at the B3LYP/6-311++G(d,p) level. Computations identified nine unique minima for B-IMID, corresponding to conformers with tg(+/-)tt, tg(+/-)g(-/+)t, tg(+/-)g(-/+)t, tg(+/-)tg(+/-), tg(+/-)tg(-/+), tg(+/-)g(-/+)g(-/+), tg(+/-)g(+/-)g(+/-), tg(+/-)g(-/+)g(+/-) and tg(+/-)g(+/-)g(-/+) structures, given in order of increasing energy. Computations of the transition state structures connecting the higher energy conformers to the global minimum, tg(+/-)tt structure were carried out. The barriers for the conformer inter-conversion were found to be similar to 2 kcal/mol. Natural Bond Orbital (NBO) analysis was performed to understand the reasons for conformational preferences in B-IMID. (C) 2014 Elsevier B.V. All rights reserved.

引用

页码：75 / 85

页数：11

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