Molecular structure and infrared spectra of 2-hydroxy-1,4-naphthoquinone; Experimental matrix isolation and theoretical Hartree-Fock and post Hartree-Fock study

Hanna Rostkowska, Maciej J. Nowak, Leszek Lapinski, Ludwik Adamowicz

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40 Citations (Scopus)

Abstract

The infrared spectra of 2-hydroxy-1,4-naphthoquinone (HNQ) isolated in low-temperature Ar and N2 matrices are reported. The calculations of electronic energies for possible tautomers of HNQ (performed at RHF/6-31 + + G** and MP2/6-31 + + G** levels of theory) and the comparison of the experimental spectra with those theoretically calculated (at the RHF/6-31 + + G** and DFT(B3-LYP)/6-31 + + G** levels) show that the molecules of the compound isolated in low-temperature matrices exist in the form with intramolecular hydrogen bond. Theoretical results reproduce well the experimental infrared spectra of the matrix isolated HNQ. The assignment of the infrared absorption bands due to monomers of the compound isolated in Ar and N2 matrices to the theoretically predicted normal modes is presented.

Original languageEnglish (US)
Pages (from-to)1091-1103
Number of pages13
JournalSpectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy
Volume54
Issue number8
StatePublished - Aug 1998

Fingerprint

Molecular structure
isolation
molecular structure
infrared spectra
Infrared radiation
matrices
tautomers
Infrared absorption
Discrete Fourier transforms
infrared absorption
Absorption spectra
Hydrogen bonds
monomers
Monomers
hydrogen bonds
absorption spectra
Temperature
Molecules
lawsone
electronics

Keywords

  • Ab initio
  • DFT
  • Henna
  • IR spectra
  • Lawsone
  • Matrix isolation

ASJC Scopus subject areas

  • Spectroscopy

Cite this

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title = "Molecular structure and infrared spectra of 2-hydroxy-1,4-naphthoquinone; Experimental matrix isolation and theoretical Hartree-Fock and post Hartree-Fock study",
abstract = "The infrared spectra of 2-hydroxy-1,4-naphthoquinone (HNQ) isolated in low-temperature Ar and N2 matrices are reported. The calculations of electronic energies for possible tautomers of HNQ (performed at RHF/6-31 + + G** and MP2/6-31 + + G** levels of theory) and the comparison of the experimental spectra with those theoretically calculated (at the RHF/6-31 + + G** and DFT(B3-LYP)/6-31 + + G** levels) show that the molecules of the compound isolated in low-temperature matrices exist in the form with intramolecular hydrogen bond. Theoretical results reproduce well the experimental infrared spectra of the matrix isolated HNQ. The assignment of the infrared absorption bands due to monomers of the compound isolated in Ar and N2 matrices to the theoretically predicted normal modes is presented.",
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T1 - Molecular structure and infrared spectra of 2-hydroxy-1,4-naphthoquinone; Experimental matrix isolation and theoretical Hartree-Fock and post Hartree-Fock study

AU - Rostkowska, Hanna

AU - Nowak, Maciej J.

AU - Lapinski, Leszek

AU - Adamowicz, Ludwik

PY - 1998/8

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N2 - The infrared spectra of 2-hydroxy-1,4-naphthoquinone (HNQ) isolated in low-temperature Ar and N2 matrices are reported. The calculations of electronic energies for possible tautomers of HNQ (performed at RHF/6-31 + + G** and MP2/6-31 + + G** levels of theory) and the comparison of the experimental spectra with those theoretically calculated (at the RHF/6-31 + + G** and DFT(B3-LYP)/6-31 + + G** levels) show that the molecules of the compound isolated in low-temperature matrices exist in the form with intramolecular hydrogen bond. Theoretical results reproduce well the experimental infrared spectra of the matrix isolated HNQ. The assignment of the infrared absorption bands due to monomers of the compound isolated in Ar and N2 matrices to the theoretically predicted normal modes is presented.

AB - The infrared spectra of 2-hydroxy-1,4-naphthoquinone (HNQ) isolated in low-temperature Ar and N2 matrices are reported. The calculations of electronic energies for possible tautomers of HNQ (performed at RHF/6-31 + + G** and MP2/6-31 + + G** levels of theory) and the comparison of the experimental spectra with those theoretically calculated (at the RHF/6-31 + + G** and DFT(B3-LYP)/6-31 + + G** levels) show that the molecules of the compound isolated in low-temperature matrices exist in the form with intramolecular hydrogen bond. Theoretical results reproduce well the experimental infrared spectra of the matrix isolated HNQ. The assignment of the infrared absorption bands due to monomers of the compound isolated in Ar and N2 matrices to the theoretically predicted normal modes is presented.

KW - Ab initio

KW - DFT

KW - Henna

KW - IR spectra

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