Crystallographic, vibrational and DFT studies of 1-(2-hydroxy-4,5-dimethylphenyl)ethanone
Chandraju Sadolalu Chidan Kumar1, Cemal Parlak2, Hoong Kun Fun3
1Department of Engineering Chemistry, Alva's Institute of Engineering & Technology, Visvesvaraya Technological University, Mijar, Moodbidri 574225, India; X-ray Crystallography Unit, School of Physics, Universiti Sains Malaysia, 11800 USM Penang, Malaysia.
Abstract:
Molecular structure and properties of 1-(2-hydroxy-4,5-dimethylphenyl)ethanone were experimentally investigated by X-ray diffraction technique and vibrational spectroscopy. Experimental results on the molecular structure of the reported compound were supported with computational studies using the density functional theory (DFT), with the Becke-3-Lee-Yang-Parr (B3LYP) functional and the 6-311+G(3df,p) basis set. Potential energy distribution (PED) and potential energy surface (PES) analyses were performed to identify characteristic frequencies and reliable conformational analysis correspondingly. The compound crystallizes in monoclinic space group C2/c with the CO up-OH down conformation. There is a good agreement between the experimentally determined geometrical parameters and vibrational frequencies of the compound to those predicted theoretically.
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