Vibronic spectra, ab initio calculations, and structures of conformationally non-rigid molecules of oxalyl halides in the ground and lowest excited electronic states – Part VI: Oxalyl bromide (COBr)2 and summary

Godunov, I. A.; Bokarev, Sergey I.; Maslov, D. V.; Yakovlev, N. N.

doi:10.1016/j.jms.2011.07.003

Cited by 3 publications

(5 citation statements)

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“…2 and 0 ? 4 transitions were determined from vibronic spectra [42]. Our theoretical estimations are in very good agreement with experiment.…”

Section: Vibrational Frequenciessupporting

confidence: 74%

“…This finding allows us to identify the transitions of the cis conformer in the absorption spectrum of oxalyl fluoride in the gas phase [42].…”

Section: Tablementioning

confidence: 93%

“…a From vibrational spectroscopy study [13]. b From analysis of vibronic spectra [42]. c Frequencies are calculated on the basis of potential restored from coefficients [15].…”

Section: Tablementioning

confidence: 99%

“…Thus, we consider our theoretical geometries to be accurate. These geometries were used to simulate the rotational contours of the vibronic bands to better analyze our experimental spectra [42]. It can be seen from Table 6 that the geometries of the trans and cis conformers are significantly different, even within one electronic state.…”

Section: Tablementioning

confidence: 99%

“…As it was mentioned above, we obtained and analyzed experimentalÃ 1 A u X1 A g andã 3 A u X1 A g spectra in detail [42]. We determined frequencies from these spectra for the lowest excited singlet and triplet states, which are listed in Table 7.…”

Section: Vibrational Frequenciesmentioning

confidence: 99%

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Vibronic spectra, ab initio calculations, and structures of conformationally non-rigid molecules of oxalyl halides in the ground and lowest excited electronic states. Part III: Theoretical investigation of oxalyl fluoride

Bokarev

Godunov

2010

Journal of Molecular Spectroscopy

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a b s t r a c tWe present a theoretical investigation of oxalyl fluoride (COF) 2 in the ground and the four lowest excited (two singlet and two triplet) electronic states of the n,p*-type mainly with the CASPT2(8-6)/cc-pVTZ method. Geometries, vibrational frequencies, potential energy functions of internal rotation, and adiabatic electronic transition energies were obtained. The conformer energy difference and the barrier to internal rotation in the ground electronic state were extrapolated to the complete basis set limit. The planar trans and cis conformations were the most stable configurations for all five electronic states under study. We found that the allowed electronic transition of the cis conformer has a transition energy that is significantly higher than that predicted in previous studies. For the excited states, the internal rotation was found to be accompanied by significant non-planar distortion of both carbonyl fragments, indicating strong coupling between these molecular motions.

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“…2 and 0 ? 4 transitions were determined from vibronic spectra [42]. Our theoretical estimations are in very good agreement with experiment.…”

Section: Vibrational Frequenciessupporting

confidence: 74%

“…This finding allows us to identify the transitions of the cis conformer in the absorption spectrum of oxalyl fluoride in the gas phase [42].…”

Section: Tablementioning

confidence: 93%

“…a From vibrational spectroscopy study [13]. b From analysis of vibronic spectra [42]. c Frequencies are calculated on the basis of potential restored from coefficients [15].…”

Section: Tablementioning

confidence: 99%

Section: Tablementioning

confidence: 99%

Section: Vibrational Frequenciesmentioning

confidence: 99%

See 3 more Smart Citations