Experimental and theoretical study of IR and Raman spectra of tetraoxa[8]circulenes

Valentina A. Minaeva; Boris F. Minaev; Gleb V. Baryshnikov; Hans Agren; Michael Pittelkow

doi:10.1016/j.vibspec.2012.02.005

Experimental and theoretical study of IR and Raman spectra of tetraoxa[8]circulenes

Valentina A. Minaeva, Boris F. Minaev, Gleb V. Baryshnikov, Hans Agren, Michael Pittelkow

Kemisk Institut

46 Citationer (Scopus)

Abstract

The FTIR and Raman spectra of symmetrical derivatives of the tetraoxa[8]circulenes (D _4h symmetry) series have been detected and the experimental data have been interpreted by density functional theory (DFT). The equilibrium molecular geometry, harmonic vibrational frequencies, infrared intensities and Raman scattering activities of the studied tetraoxa[8]circulenes have been calculated by the DFT/B3LYP method with the 6-31G(d) basis set using the symmetry constrains. Comparison of the calculated vibrational spectra with the experimental data provides reliable assignments of all observed bands in FTIR and Raman spectra, including the low frequency region. Correlation diagrams with symmetry account of vibrational modes in the studied molecules and their constituents (benzene, naphthalene and furan) have been used and proven very useful in the force field and frequency analysis. The results of quantum-chemical calculations are in excellent agreement with all details of the experimental spectra.

Originalsprog	Engelsk
Tidsskrift	Vibrational Spectroscopy
Vol/bind	61
Sider (fra-til)	156-166
Antal sider	11
ISSN	0924-2031
DOI	https://doi.org/10.1016/j.vibspec.2012.02.005
Status	Udgivet - jul. 2012

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10.1016/j.vibspec.2012.02.005

Citationsformater

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title = "Experimental and theoretical study of IR and Raman spectra of tetraoxa[8]circulenes",

abstract = "The FTIR and Raman spectra of symmetrical derivatives of the tetraoxa[8]circulenes (D 4h symmetry) series have been detected and the experimental data have been interpreted by density functional theory (DFT). The equilibrium molecular geometry, harmonic vibrational frequencies, infrared intensities and Raman scattering activities of the studied tetraoxa[8]circulenes have been calculated by the DFT/B3LYP method with the 6-31G(d) basis set using the symmetry constrains. Comparison of the calculated vibrational spectra with the experimental data provides reliable assignments of all observed bands in FTIR and Raman spectra, including the low frequency region. Correlation diagrams with symmetry account of vibrational modes in the studied molecules and their constituents (benzene, naphthalene and furan) have been used and proven very useful in the force field and frequency analysis. The results of quantum-chemical calculations are in excellent agreement with all details of the experimental spectra.",

author = "Minaeva, {Valentina A.} and Minaev, {Boris F.} and Baryshnikov, {Gleb V.} and Hans Agren and Michael Pittelkow",

year = "2012",

month = jul,

doi = "10.1016/j.vibspec.2012.02.005",

language = "English",

volume = "61",

pages = "156--166",

journal = "Vibrational Spectroscopy",

issn = "0924-2031",

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TY - JOUR

T1 - Experimental and theoretical study of IR and Raman spectra of tetraoxa[8]circulenes

AU - Minaeva, Valentina A.

AU - Minaev, Boris F.

AU - Baryshnikov, Gleb V.

AU - Agren, Hans

AU - Pittelkow, Michael

PY - 2012/7

Y1 - 2012/7

N2 - The FTIR and Raman spectra of symmetrical derivatives of the tetraoxa[8]circulenes (D 4h symmetry) series have been detected and the experimental data have been interpreted by density functional theory (DFT). The equilibrium molecular geometry, harmonic vibrational frequencies, infrared intensities and Raman scattering activities of the studied tetraoxa[8]circulenes have been calculated by the DFT/B3LYP method with the 6-31G(d) basis set using the symmetry constrains. Comparison of the calculated vibrational spectra with the experimental data provides reliable assignments of all observed bands in FTIR and Raman spectra, including the low frequency region. Correlation diagrams with symmetry account of vibrational modes in the studied molecules and their constituents (benzene, naphthalene and furan) have been used and proven very useful in the force field and frequency analysis. The results of quantum-chemical calculations are in excellent agreement with all details of the experimental spectra.

AB - The FTIR and Raman spectra of symmetrical derivatives of the tetraoxa[8]circulenes (D 4h symmetry) series have been detected and the experimental data have been interpreted by density functional theory (DFT). The equilibrium molecular geometry, harmonic vibrational frequencies, infrared intensities and Raman scattering activities of the studied tetraoxa[8]circulenes have been calculated by the DFT/B3LYP method with the 6-31G(d) basis set using the symmetry constrains. Comparison of the calculated vibrational spectra with the experimental data provides reliable assignments of all observed bands in FTIR and Raman spectra, including the low frequency region. Correlation diagrams with symmetry account of vibrational modes in the studied molecules and their constituents (benzene, naphthalene and furan) have been used and proven very useful in the force field and frequency analysis. The results of quantum-chemical calculations are in excellent agreement with all details of the experimental spectra.

U2 - 10.1016/j.vibspec.2012.02.005

DO - 10.1016/j.vibspec.2012.02.005

M3 - Journal article

SN - 0924-2031

VL - 61

SP - 156

EP - 166

JO - Vibrational Spectroscopy

JF - Vibrational Spectroscopy

ER -

Experimental and theoretical study of IR and Raman spectra of tetraoxa[8]circulenes

Abstract

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