DFT simulation, quantum chemical electronic structure, spectroscopic and structure-activity investigations of 4-acetylpyridine


ATILGAN A., Yurdakul Ş., ERDOĞDU Y., Gulluoglu M. T.

JOURNAL OF MOLECULAR STRUCTURE, vol.1161, pp.55-65, 2018 (SCI-Expanded) identifier identifier

  • Publication Type: Article / Article
  • Volume: 1161
  • Publication Date: 2018
  • Doi Number: 10.1016/j.molstruc.2018.01.080
  • Journal Name: JOURNAL OF MOLECULAR STRUCTURE
  • Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Page Numbers: pp.55-65
  • Keywords: 4-Acetylpyridine, Vibrational spectra, DFT, Electronic properties, DENSITY-FUNCTIONAL THERMOCHEMISTRY, FT-IR, MOLECULAR-STRUCTURE, HOMO-LUMO, REACTIVITY DESCRIPTORS, VIBRATIONAL-SPECTRA, NBO ANALYSIS, RAMAN, COMPLEXES, NLO
  • Gazi University Affiliated: Yes

Abstract

The spectroscopic (UV-Vis and infrared), structural and some electronic property observations of the 4-acetylpyridine (4-AP) were reported, which are investigated by using some spectral methods and OFT calculations. FT-IR spectra were obtained for 4-AP at room temperature in the region 4000 cm(-1)-400 cm(-1). In the OFT calculations, the B3LYP functional with 6-311G++G(d,p) basis set was applied to carry out the quantum mechanical calculations. The Fourier Transform Infrared (FT-IR) and FT-Raman spectra were interpreted by using of normal coordinate analysis based on scaled quantum mechanical force field. The present work expands our understanding of the both the vibrational and structural properties as well as some electronic properties of the 4-AP by means of the theoretical and experimental methods. (c) 2018 Elsevier B.V. All rights reserved.