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Vol. 33 No. 3 (2021): Vol 33 Issue 3

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Synthesis, Crystal Structure and DFT Studies of 4-(2-(4,5-Dimethyl-2-(3,4,5-trimethoxyphenyl)-1H-imidazol-1-yl)ethyl)morpholine

https://doi.org/10.14233/ajchem.2021.22961
A. Prabhakaran
Department of Chemistry, CK College of Engineering and Technology, Cuddalore-607003, India
M. Arockia Doss
Department of Chemistry, St. Joseph University, Nagaland-797115, India
E. Dhineshkumar
Department of Chemistry, Annamalai University, Annamalainagar-608002, India
R. Rajkumar
Department of Chemistry, Thiruvalluvar University College of Arts and Science, Kallakurichi-606213, India

Corresponding Author(s) : R. Rajkumar

rajkumarphd.r@gmail.com

Asian Journal of Chemistry, Vol. 33 No. 3 (2021): Vol 33 Issue 3

Abstract

The title compound 4-(2-(4,5-dimethyl-2-(3,4,5-trimethoxyphenyl)-1H-imidazol-1-yl)morpholine (DMTPM) was synthesized using a one-pot multicomponent approach. The molecular structure of the compound was charcterized with 1H & 13C NMR, HR-MS and single-crystal X-ray diffraction. In the ground-state, DMTPM molecular geometry was determined using the DFT based on B3LYP/6-31G(d,p) and compared to the experimental results. In addition, molecular electrostatic potential (MEP) map and molecular frontier orbitals (MFO) were performed and the results obtained were compatible with the electronic properties.

Keywords

Multi-component reaction DFT 1,2,4,5-Tetrasubstituted imidazole
Prabhakaran, A., Arockia Doss, M., Dhineshkumar, E., & Rajkumar, R. (2021). Synthesis, Crystal Structure and DFT Studies of 4-(2-(4,5-Dimethyl-2-(3,4,5-trimethoxyphenyl)-1H-imidazol-1-yl)ethyl)morpholine. Asian Journal of Chemistry, 33(3), 611–616. https://doi.org/10.14233/ajchem.2021.22961
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