Vibrational spectroscopic (FTIR and FT-Raman), first-order hyperpolarizablity, HOMO, LUMO, NBO, Mulliken charge analyses of 2-ethylimidazole based on Hartree–Fock and DFT calculations-Reference-Cited by-同舟云学术

Vibrational spectroscopic (FTIR and FT-Raman), first-order hyperpolarizablity, HOMO, LUMO, NBO, Mulliken charge analyses of 2-ethylimidazole based on Hartree–Fock and DFT calculations

Published:2015-01 Issue: Volume:134 Page:493-501
ISSN:1386-1425
Container-title:Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy
language:en
Short-container-title:Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy

Author:

Arivazhagan M.,Manivel S.,Jeyavijayan S.,Meenakshi R.

Publisher

Elsevier BV

Subject

Spectroscopy,Instrumentation,Atomic and Molecular Physics, and Optics,Analytical Chemistry

Reference51 articles.

1. Comparison of experimental and ab initio HF and DFT vibrational spectra of benzimidazole

2. A theoretical study on 1-(thiophen-2-yl-methyl)-2-(thiophen-2-yl)-1H-benzimidazole

3. Vibrational spectra and DFT study of anticancer active molecule 2-(4-Bromophenyl)-1H-benzimidazole by normal coordinate analysis

4. Molecular structure and vibrational spectra of 2- and 5-methylbenzimidazole molecules by density functional theory

5. Vibrational contributions to the second-order nonlinear optical properties of π-conjugated structure acetoacetanilide

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