First Gas Phase Infrared Spectroscopy of F2BOH: High-Resolution Study of the ν8 and ν9 Bands

Collet, D.; Perrin, A.; Bürger, H.; Flaud, J.‐M.

doi:10.1006/jmsp.2001.8509

Cited by 14 publications

(25 citation statements)

References 16 publications

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“…In agreement with previous experimental [2,7,8,10] and theoretical [4,8,9] results, after complete molecular relaxation, all the methods found a planar structure of C s symmetry. The fully optimized molecular parameters are collected in Table III, where they are compared to previous theoretical and experimental values.…”

Section: Results and Discussion Equilibrium Structuresupporting

confidence: 93%

“…We observe that the OH torsional mode, m 9 mode, has the lowest frequency, followed by the out-of-plane distortion of the F 2 B moiety, m 8 mode. Again, the CCSD/aug-cc-pVTZ results are the closest to the previously reported data [4,7,9]. For this reason and also considering the results for the molecular geometry, this level of theory is selected for the analysis of the BF 2 OH behavior as a function of the y angle.…”

Section: Results and Discussion Equilibrium Structurementioning

confidence: 90%

“…The first high-resolution IR spectrum for BF 2 OH in gas phase was reported by Collet et al [7]. These authors recorded all fundamental bands of the FTIR spectra, primarily using no isotopic material and for some bands, .…”

Section: Introduction Dmentioning

confidence: 97%

“…[7] carried out the first rovibrational analysis of the vibrational modes m 5 (BF 2 stretch), m 8 [11]. However, with this approach, only the lowest torsional energy levels can be considered reliable, and no information on the tunneling splitting can be provided.…”

Section: Introduction Dmentioning

confidence: 99%

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Structural and vibrational analysis of the OH torsional motion in difluorohydroxyborane

Meléndez¹,

Muñoz‐Caro²,

Niño³

et al. 2011

Int J of Quantum Chemistry

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ABSTRACT:In this work, we present a complete structural and vibrational analysis of the OH torsional motion in difluorohydroxyborane (BF 2 OH) at the HF/aug-cc-pVTZ, MP2(full)/aug-cc-pVTZ, and CCSD/aug-cc-pVTZ theory levels. After full relaxation of the geometry, the equilibrium structure is found in a planar conformation of C s symmetry. The difference in the two BF distances suggests the existence of a nonbonded interaction between the fluorine and oxygen atoms. The structural and energetic variation of BF 2 OH as a function of the OH torsional angle is considered. The torsional barrier, at the CCSD/aug-cc-pVTZ level, and including the effect of the zeropoint energy of the remaining vibrations, is found 2,728 cm À1 . In addition, an anharmonic Hamiltonian for the OH torsional mode is presented and variationally solved. To simplify the treatment and to classify the energy levels, BF 2 OH is classified under a G 4 nonrigid group accounting for the inversion symmetry of the molecule and the interchange of the fluorine atoms. The computed torsional energy levels exhibit a very small inversion splitting. The torsional spectrum is simulated considering the dipole moment components along the principal axes of inertia as an explicit function of the torsional coordinate. We observe three dominant bands in the spectrum formed by doublets corresponding to m 9 ¼ 0 ! 1, 2 transitions. The fundamental is an a-type, Franck-Condon, transition. This is the strongest and appears at 466.80 cm À1 with relative intensity 0.4312. The m 9 ¼ 0 ! 2 bands correspond to doublets of b-and c-type, i.e., Herzberg-Teller transitions. These are two overlapping bands found at 890.92 and 890.94 cm À1 with intensity 0.2207 for the b-type band and 0.2193 for the c-type band.

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Section: Results and Discussion Equilibrium Structuresupporting

confidence: 93%

Section: Results and Discussion Equilibrium Structurementioning

confidence: 90%

Section: Introduction Dmentioning

confidence: 97%

Section: Introduction Dmentioning

confidence: 99%

See 2 more Smart Citations

Structural and vibrational analysis of the OH torsional motion in difluorohydroxyborane

Meléndez¹,

Muñoz‐Caro²,

Niño³

et al. 2011

Int J of Quantum Chemistry

View full text Add to dashboard Cite

show abstract

“…Their highest level of calculation was CCSD(T)/6-311+G(d,p). Recently, Collet et al [5] were able to observe the high-resolution infrared spectrum in the gas phase and they could analyze the m 8 (BF 2 out-of-plane bending) and m 9 (OH torsion) fundamental bands located at 684. and 522.870 cm À1 , respectively, for F 2 11 BOH. This work was completed by the first rovibrational analysis of the m 5 (BF 2 stretch), m 8 , m 9 , and m 8 + m 9 bands of F 2 10 BOH, and of the m 7 (F 2 BO in-plane bending), m 5 , and m 8 + m 9 bands of F 2 11 BOH [6].…”

Section: Introductionmentioning

confidence: 99%