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Updated: Apr 19, 2026

Spatial Separation of Molecular Conformers and Clusters
Published on: January 9, 2014
Conformations of n-butyl imidazole: matrix isolation infrared and DFT studies
N Ramanathan1, K Sundararajan1, K Sankaran1
1Analytical Chemistry and Spectroscopy Section, Materials Chemistry Division, Chemistry Group, Indira Gandhi Centre for Atomic Research, Kalpakkam 603 102, Tamil Nadu, India.
Abstract:
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 ∼2 kcal/mol. Natural Bond Orbital (NBO) analysis was performed to understand the reasons for conformational preferences in B-IMID.
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