Vibrational analysis of 2-nitrophenol. A joint FT-IR, FT-Raman and scaled quantum mechanical study

Attila Kovács, Vladiszlav Izvekov, G. Keresztury, Gábor Pongor

Research output: Contribution to journalArticle

74 Citations (Scopus)

Abstract

FT-IR (gas, solution, solid) and FT-Raman (solution, solid) spectra of 2-nitrophenol have been recorded in the range of 4000-30 cm-1. The spectra were interpreted with the aid of normal coordinate analysis based on a scaled Becke3-Lee-Yang-Parr/6-31G* density functional force field utilising a set of scale factors introduced recently by Rauhut and Pulay (G. Rauhut, P. Pulay, J. Phys. Chem. 99 (1995) 3093). These scale factors, developed on a small training set of organic molecules containing no hydrogen bonding moieties, were found to be well transferable to 2-nitrophenol including the strong intramolecular (O)HO(N) hydrogen bonding moiety as well. The scaled force field reproduced the experimental frequencies of the molecule by a weighted mean deviation of 10.5 cm-1. Based on the calculated results, 38 fundamentals from a total of 39 were identified and assigned, revising the assignments of earlier experimental studies for several fundamentals.

Original languageEnglish
Pages (from-to)231-243
Number of pages13
JournalChemical Physics
Volume238
Issue number2
Publication statusPublished - Nov 15 1998

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field theory (physics)
Solid solutions
Hydrogen bonds
solid solutions
Molecules
hydrogen
molecules
education
Gases
deviation
gases
2-nitrophenol

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Spectroscopy
  • Atomic and Molecular Physics, and Optics

Cite this

Vibrational analysis of 2-nitrophenol. A joint FT-IR, FT-Raman and scaled quantum mechanical study. / Kovács, Attila; Izvekov, Vladiszlav; Keresztury, G.; Pongor, Gábor.

In: Chemical Physics, Vol. 238, No. 2, 15.11.1998, p. 231-243.

Research output: Contribution to journalArticle

Kovács, Attila ; Izvekov, Vladiszlav ; Keresztury, G. ; Pongor, Gábor. / Vibrational analysis of 2-nitrophenol. A joint FT-IR, FT-Raman and scaled quantum mechanical study. In: Chemical Physics. 1998 ; Vol. 238, No. 2. pp. 231-243.
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