Crystallographic, vibrational and DFT studies of 1-(2-hydroxy-4,5-dimethylphenyl)ethanone

Chidan Kumar CS 1 , Parlak C 2 , Fun HK 3 , Tursun M 4 , Bilge M 5 , Chandraju S 6 Show all authors , Şenyel M 7

Affiliations 

  • 1 Department 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
  • 2 Department of Physics, Dumlupinar University, Kütahya 43100, Turkey. Electronic address: [email protected]
  • 3 X-ray Crystallography Unit, School of Physics, Universiti Sains Malaysia, 11800 USM Penang, Malaysia; Department of Pharmaceutical Chemistry, College of Pharmacy, King Saud University, Riyadh 11451, Saudi Arabia
  • 4 Department of Physics, Dumlupinar University, Kütahya 43100, Turkey
  • 5 Department of Physics, Science Faculty, Ege University, İzmir 35100, Turkey
  • 6 Department of Sugar Technology and Chemistry, Sir M. Visvesvaraya PG Center, University of Mysore, Tubinakere, Mandya 571402, India
  • 7 Department of Physics, Science Faculty, Anadolu University, Eskişehir 26470, Turkey
Spectrochim Acta A Mol Biomol Spectrosc, 2015 Oct 5;149:762-70.
PMID: 25989614 DOI: 10.1016/j.saa.2015.05.012

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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