Spectroscopic and theoretical characterization of 2-(4-methoxyphenyl)-4,5-dimethyl-1H-imidazole 3-oxide

K B Benzon; Hema Tresa Varghese; C Yohannan Panicker; Kiran Pradhan; Bipransh Kumar Tiwary; Ashis Kumar Nanda; C Van Alsenoy

doi:10.1016/j.saa.2015.07.020

Spectroscopic and theoretical characterization of 2-(4-methoxyphenyl)-4,5-dimethyl-1H-imidazole 3-oxide

Spectrochim Acta A Mol Biomol Spectrosc. 2015 Dec 5:151:965-79. doi: 10.1016/j.saa.2015.07.020. Epub 2015 Jul 4.

Authors

K B Benzon¹, Hema Tresa Varghese², C Yohannan Panicker³, Kiran Pradhan⁴, Bipransh Kumar Tiwary⁵, Ashis Kumar Nanda⁴, C Van Alsenoy⁶

Affiliations

¹ Department of Physics, Fatima Mata National College, Kollam, Kerala, India.
² Department of Physics, Fatima Mata National College, Kollam, Kerala, India. Electronic address: sypanicker@rediffmail.com.
³ Department of Physics, TKM College of Arts and Science, Kollam, Kerala, India.
⁴ Department of Chemistry, University of North Bengal, Siliguri, West Bengal, India.
⁵ Department of Biotechnology, University of North Bengal, Siliguri, West Bengal, India.
⁶ Department of Chemistry, University of Antwerp, B2610 Antwerp, Belgium.

PMID: 26188703
DOI: 10.1016/j.saa.2015.07.020

Abstract

The optimized molecular structure, vibrational frequencies, corresponding vibrational assignments of 2-(4-methoxyphenyl)-4,5-dimethyl-1H-imidazole 3-oxide have been investigated experimentally and theoretically. Gauge-including atomic orbital (1)H NMR chemical shifts calculations were carried out and compared with experimental data. The HOMO and LUMO analysis is used to determine the charge transfer within the molecule. The stability of the molecule arising from hyper-conjugative interaction and charge delocalization has been analyzed using NBO analysis. The calculated geometrical parameters are in agreement with that of similar derivatives. Molecular electrostatic potential was performed by the DFT method. Mulliken's net charges have been calculated and compared with the atomic natural charges. First and second hyperpolarizability are calculated in order to find its role in non-linear optics. Molecular docking is also reported.

Keywords: DFT; FT-Raman; FTIR; Hyperpolarizability; Imidazole; Molecular docking.

Publication types

Research Support, Non-U.S. Gov't

MeSH terms

Cyclic N-Oxides / chemistry*
Imidazoles / chemistry*
Magnetic Resonance Spectroscopy / methods*
Models, Molecular
Molecular Docking Simulation
Molecular Structure
Spectrophotometry, Infrared
Spectrum Analysis, Raman
Vibration

Substances

Cyclic N-Oxides
Imidazoles