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Theoretical NMR shifts and coupling constants of 2-(2,4,5-triphenyl-1H-imidazol-1-yl)ethan-1-ol have been calculated through the use of B3LYP/EPR-III level of theory in DMSO medium. It found that the gauche conformer is 1.5 kcal/mol more stable than anti-conformer. The calculation fairly matches with obtained X-ray structure. Based on Boltzmann relationship, the gauche and antistructure population was observed conformably to theoretical NMR shifts. Note that the theoretical and experimental NMR shifts and coupling constants were in a good agreement with each other.

STRUCTURAL ANALYSIS OF 2-(2,4,5-TRIPHENYL-1H-IMIDAZOL-1-YL)ETHAN-1-OL