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

A. Prabhakaran1, M. Arockia Doss2,, E. Dhineshkumar3 and R. Rajkumar4,*,

1Department of Chemistry, CK College of Engineering and Technology, Cuddalore-607003, India

2Department of Chemistry, St. Joseph University, Nagaland-797115, India

3Department of Chemistry, Annamalai University, Annamalainagar-608002, India

4Department of Chemistry, Thiruvalluvar University College of Arts and Science, Kallakurichi-606213, India

*Corresponding author: E-mail: rajkumarphd.r@gmail.com

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

1,2,4,5-Tetrasubstituted imidazole, Multi-component reaction, DFT.

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