Vibronic spectra, ab initio calculations, and structures of conformationally non-rigid molecules of oxalyl halides in the ground and lowest excited electronic states. Part IV: Analysis of the absorption spectra of oxalyl fluoride in the gas phase

I. A. Godunov; N. N. Yakovlev; D. V. Maslov; S. I. Bokarev

doi:10.1016/j.jms.2010.02.002

Vibronic spectra, ab initio calculations, and structures of conformationally non-rigid molecules of oxalyl halides in the ground and lowest excited electronic states. Part IV: Analysis of the absorption spectra of oxalyl fluoride in the gas phase

I. A. Godunov
, N. N. Yakovlev
, D. V. Maslov
, S. I. Bokarev

Moscow State University

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

6 Scopus citations

Abstract

The gas phase absorption spectrum of oxalyl fluoride in the region of 37 000-29 300 cm^-1 has been examined at high resolution. Singlet-singlet over(A, ̃)¹ A_u ← over(X, ̃)¹ A_g and singlet-triplet over(a, ̃)³ A_u ← over(X, ̃)¹ A_g electronic transitions of the trans-conformer were found in the spectrum. The fundamental frequencies of trans-oxalyl fluoride in the over(A, ̃)¹ A_u and over(a, ̃)³ A_u electronic states were determined. In the low resolution ultraviolet absorption spectrum of oxalyl fluoride in the gas phase the over(A, ̃)¹ B₁ ← over(X, ̃)¹ A₁ transition of the cis-conformer (ν_max) was found to be shifted to the blue by about 6000 cm^-1 relative to the over(A, ̃)¹ A_u ← over(X, ̃)¹ A_g transition of the trans-conformer.

Original language	English
Pages (from-to)	124-129
Number of pages	6
Journal	Journal of Molecular Spectroscopy
Volume	260
Issue number	2
DOIs	https://doi.org/10.1016/j.jms.2010.02.002
State	Published - Apr 2010
Externally published	Yes

Keywords

Internal rotation
Oxalyl fluoride
Vibronic spectra

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Godunov, I. A., Yakovlev, N. N., Maslov, D. V., & Bokarev, S. I. (2010). Vibronic spectra, ab initio calculations, and structures of conformationally non-rigid molecules of oxalyl halides in the ground and lowest excited electronic states. Part IV: Analysis of the absorption spectra of oxalyl fluoride in the gas phase. Journal of Molecular Spectroscopy, 260(2), 124-129. https://doi.org/10.1016/j.jms.2010.02.002

Godunov, I. A. ; Yakovlev, N. N. ; Maslov, D. V. et al. / Vibronic spectra, ab initio calculations, and structures of conformationally non-rigid molecules of oxalyl halides in the ground and lowest excited electronic states. Part IV : Analysis of the absorption spectra of oxalyl fluoride in the gas phase. In: Journal of Molecular Spectroscopy. 2010 ; Vol. 260, No. 2. pp. 124-129.

@article{db86d61c687749789765f65e034880b9,

title = "Vibronic spectra, ab initio calculations, and structures of conformationally non-rigid molecules of oxalyl halides in the ground and lowest excited electronic states. Part IV: Analysis of the absorption spectra of oxalyl fluoride in the gas phase",

abstract = "The gas phase absorption spectrum of oxalyl fluoride in the region of 37 000-29 300 cm-1 has been examined at high resolution. Singlet-singlet over(A,{\~ })1 Au ← over(X,{\~ })1 Ag and singlet-triplet over(a,{\~ })3 Au ← over(X,{\~ })1 Ag electronic transitions of the trans-conformer were found in the spectrum. The fundamental frequencies of trans-oxalyl fluoride in the over(A,{\~ })1 Au and over(a,{\~ })3 Au electronic states were determined. In the low resolution ultraviolet absorption spectrum of oxalyl fluoride in the gas phase the over(A,{\~ })1 B1 ← over(X,{\~ })1 A1 transition of the cis-conformer (νmax) was found to be shifted to the blue by about 6000 cm-1 relative to the over(A,{\~ })1 Au ← over(X,{\~ })1 Ag transition of the trans-conformer.",

keywords = "Internal rotation, Oxalyl fluoride, Vibronic spectra",

author = "Godunov, \{I. A.\} and Yakovlev, \{N. N.\} and Maslov, \{D. V.\} and Bokarev, \{S. I.\}",

note = "Funding Information: This work was supported by the Russian Foundation for Basic Research – Grant No. 07-03-00090 . ",

year = "2010",

month = apr,

doi = "10.1016/j.jms.2010.02.002",

language = "English",

volume = "260",

pages = "124--129",

journal = "Journal of Molecular Spectroscopy",

issn = "0022-2852",

publisher = "Academic Press Inc.",

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}

Godunov, IA, Yakovlev, NN, Maslov, DV & Bokarev, SI 2010, 'Vibronic spectra, ab initio calculations, and structures of conformationally non-rigid molecules of oxalyl halides in the ground and lowest excited electronic states. Part IV: Analysis of the absorption spectra of oxalyl fluoride in the gas phase', Journal of Molecular Spectroscopy, vol. 260, no. 2, pp. 124-129. https://doi.org/10.1016/j.jms.2010.02.002

Vibronic spectra, ab initio calculations, and structures of conformationally non-rigid molecules of oxalyl halides in the ground and lowest excited electronic states. Part IV: Analysis of the absorption spectra of oxalyl fluoride in the gas phase. / Godunov, I. A.; Yakovlev, N. N.; Maslov, D. V. et al.
In: Journal of Molecular Spectroscopy, Vol. 260, No. 2, 04.2010, p. 124-129.

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

TY - JOUR

T1 - Vibronic spectra, ab initio calculations, and structures of conformationally non-rigid molecules of oxalyl halides in the ground and lowest excited electronic states. Part IV

T2 - Analysis of the absorption spectra of oxalyl fluoride in the gas phase

AU - Godunov, I. A.

AU - Yakovlev, N. N.

AU - Maslov, D. V.

AU - Bokarev, S. I.

N1 - Funding Information: This work was supported by the Russian Foundation for Basic Research – Grant No. 07-03-00090 .

PY - 2010/4

Y1 - 2010/4

N2 - The gas phase absorption spectrum of oxalyl fluoride in the region of 37 000-29 300 cm-1 has been examined at high resolution. Singlet-singlet over(A, ̃)1 Au ← over(X, ̃)1 Ag and singlet-triplet over(a, ̃)3 Au ← over(X, ̃)1 Ag electronic transitions of the trans-conformer were found in the spectrum. The fundamental frequencies of trans-oxalyl fluoride in the over(A, ̃)1 Au and over(a, ̃)3 Au electronic states were determined. In the low resolution ultraviolet absorption spectrum of oxalyl fluoride in the gas phase the over(A, ̃)1 B1 ← over(X, ̃)1 A1 transition of the cis-conformer (νmax) was found to be shifted to the blue by about 6000 cm-1 relative to the over(A, ̃)1 Au ← over(X, ̃)1 Ag transition of the trans-conformer.

AB - The gas phase absorption spectrum of oxalyl fluoride in the region of 37 000-29 300 cm-1 has been examined at high resolution. Singlet-singlet over(A, ̃)1 Au ← over(X, ̃)1 Ag and singlet-triplet over(a, ̃)3 Au ← over(X, ̃)1 Ag electronic transitions of the trans-conformer were found in the spectrum. The fundamental frequencies of trans-oxalyl fluoride in the over(A, ̃)1 Au and over(a, ̃)3 Au electronic states were determined. In the low resolution ultraviolet absorption spectrum of oxalyl fluoride in the gas phase the over(A, ̃)1 B1 ← over(X, ̃)1 A1 transition of the cis-conformer (νmax) was found to be shifted to the blue by about 6000 cm-1 relative to the over(A, ̃)1 Au ← over(X, ̃)1 Ag transition of the trans-conformer.

KW - Internal rotation

KW - Oxalyl fluoride

KW - Vibronic spectra

UR - https://www.scopus.com/pages/publications/77949916017

U2 - 10.1016/j.jms.2010.02.002

DO - 10.1016/j.jms.2010.02.002

M3 - Article

AN - SCOPUS:77949916017

SN - 0022-2852

VL - 260

SP - 124

EP - 129

JO - Journal of Molecular Spectroscopy

JF - Journal of Molecular Spectroscopy

IS - 2

ER -

Godunov IA, Yakovlev NN, Maslov DV, Bokarev SI. Vibronic spectra, ab initio calculations, and structures of conformationally non-rigid molecules of oxalyl halides in the ground and lowest excited electronic states. Part IV: Analysis of the absorption spectra of oxalyl fluoride in the gas phase. Journal of Molecular Spectroscopy. 2010 Apr;260(2):124-129. doi: 10.1016/j.jms.2010.02.002

Vibronic spectra, ab initio calculations, and structures of conformationally non-rigid molecules of oxalyl halides in the ground and lowest excited electronic states. Part IV: Analysis of the absorption spectra of oxalyl fluoride in the gas phase

Abstract

Keywords

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