Open AccessSynthesis, Crystal Structure and DFT Studies of 4-(2-(4,5-Dimethyl-2-(3,4,5-trimethoxyphenyl)-1H-imidazol-1-yl)ethyl)morpholine
Author(s) -
Annadurai Prabhakaran,
Mohan Doss,
E. Dhineshkumar,
R. Rajkumar
Publication year - 2021
Publication title -
asian journal of chemistry/asian journal of chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.145
H-Index - 34
eISSN - 0975-427X
pISSN - 0970-7077
DOI - 10.14233/ajchem.2021.22961
Subject(s) - morpholine , chemistry , molecular orbital , single crystal , molecular geometry , proton nmr , carbon 13 nmr , computational chemistry , crystal structure , molecule , stereochemistry , crystallography , medicinal chemistry , organic chemistry
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 thecompound was charcterized with 1H & 13C NMR, HR-MS and single-crystal X-ray diffraction. In theground-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) mapand molecular frontier orbitals (MFO) were performed and the results obtained were compatible withthe electronic properties.