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

doi:10.1016/S1386-1425(98)00032-8

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

Research output: Contribution to journal › Article › peer-review

47 Scopus citations

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 language	English (US)
Pages (from-to)	1091-1103
Number of pages	13
Journal	Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy
Volume	54
Issue number	8
DOIs	https://doi.org/10.1016/S1386-1425(98)00032-8
State	Published - Aug 1998

Keywords

Ab initio
DFT
Henna
IR spectra
Lawsone
Matrix isolation

ASJC Scopus subject areas

Analytical Chemistry
Atomic and Molecular Physics, and Optics
Instrumentation
Spectroscopy

Access to Document

10.1016/S1386-1425(98)00032-8

Cite this

Molecular structure and infrared spectra of 2-hydroxy-1,4-naphthoquinone; Experimental matrix isolation and theoretical Hartree-Fock and post Hartree-Fock study. / Rostkowska, Hanna; Nowak, Maciej J.; Lapinski, Leszek et al.
In: Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy, Vol. 54, No. 8, 08.1998, p. 1091-1103.

Research output: Contribution to journal › Article › peer-review

Rostkowska, H, Nowak, MJ, Lapinski, L & Adamowicz, L 1998, 'Molecular structure and infrared spectra of 2-hydroxy-1,4-naphthoquinone; Experimental matrix isolation and theoretical Hartree-Fock and post Hartree-Fock study', Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy, vol. 54, no. 8, pp. 1091-1103. https://doi.org/10.1016/S1386-1425(98)00032-8

@article{13970c827f6f4400acae32735de256eb,

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.",

keywords = "Ab initio, DFT, Henna, IR spectra, Lawsone, Matrix isolation",

author = "Hanna Rostkowska and Nowak, {Maciej J.} and Leszek Lapinski and Ludwik Adamowicz",

note = "Funding Information: This work was supported in part by a ECC research project {\textquoteleft}S&T Cooperation with Central and Eastern European Countries{\textquoteright} ERB CIPA-CT 93-0108.",

year = "1998",

month = aug,

doi = "10.1016/S1386-1425(98)00032-8",

language = "English (US)",

volume = "54",

pages = "1091--1103",

journal = "Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy",

issn = "1386-1425",

publisher = "Elsevier B.V.",

number = "8",

}

TY - JOUR

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

N1 - Funding Information: This work was supported in part by a ECC research project ‘S&T Cooperation with Central and Eastern European Countries’ ERB CIPA-CT 93-0108.

PY - 1998/8

Y1 - 1998/8

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

KW - Lawsone

KW - Matrix isolation

UR - http://www.scopus.com/inward/record.url?scp=0346972323&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=0346972323&partnerID=8YFLogxK

U2 - 10.1016/S1386-1425(98)00032-8

DO - 10.1016/S1386-1425(98)00032-8

M3 - Article

AN - SCOPUS:0346972323

SN - 1386-1425

VL - 54

SP - 1091

EP - 1103

JO - Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy

JF - Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy

IS - 8

ER -

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

Abstract

Keywords

ASJC Scopus subject areas

Access to Document

Other files and links

Fingerprint

Cite this