Difluoroboryl radical

Gas phase thermochemistry data

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Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.

Quantity Value Units Method Reference Comment
ΔfH°gas-141.00kcal/molReviewChase, 1998Data last reviewed in June, 1972
Quantity Value Units Method Reference Comment
S°gas,1 bar59.073cal/mol*KReviewChase, 1998Data last reviewed in June, 1972

Gas Phase Heat Capacity (Shomate Equation)

Cp° = A + B*t + C*t2 + D*t3 + E/t2
H° − H°298.15= A*t + B*t2/2 + C*t3/3 + D*t4/4 − E/t + F − H
S° = A*ln(t) + B*t + C*t2/2 + D*t3/3 − E/(2*t2) + G
    Cp = heat capacity (cal/mol*K)
    H° = standard enthalpy (kcal/mol)
    S° = standard entropy (cal/mol*K)
    t = temperature (K) / 1000.

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Temperature (K) 298. to 800.800. to 6000.
A 3.76926014.02540
B 24.77880-0.217175
C -24.316210.079113
D 8.856131-0.004856
E 0.041123-0.829874
F -142.8900-147.4430
G 57.4793072.78781
H -141.0000-141.0000
ReferenceChase, 1998Chase, 1998
Comment Data last reviewed in June, 1972 Data last reviewed in June, 1972

Gas phase ion energetics data

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Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.

Data compiled as indicated in comments:
LL - Sharon G. Lias and Joel F. Liebman
LBLHLM - Sharon G. Lias, John E. Bartmess, Joel F. Liebman, John L. Holmes, Rhoda D. Levin, and W. Gary Mallard
LLK - Sharon G. Lias, Rhoda D. Levin, and Sherif A. Kafafi
B - John E. Bartmess

View reactions leading to BF2+ (ion structure unspecified)

Electron affinity determinations

EA (eV) Method Reference Comment
2.13 ± 0.13IMRESrivastava, Uy, et al., 1974EA: 29.2 kcal < EA(F), new EA(F) used. Too stable by ca. 24 kcal/mol, relative to G3(MP2)B3 calcs.; B

Ionization energy determinations

IE (eV) Method Reference Comment
9.4DERLias, Bartmess, et al., 1988LL
9.0 ± 1.0EIFarber and Srivastava, 1984LBLHLM
9. ± 1.EIUy, Srivastava, et al., 1971LLK
8. ± 1.EISrivastava and Farber, 1971LLK

Vibrational and/or electronic energy levels

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Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.

Data compiled by: Marilyn E. Jacox

State:   C
 Energy 
 (cm-1) 		  Med.   Transition   λmin 
 (nm) 		  λmax 
 (nm) 		  References
Tx = 63100 T gas Atkinson, Irikura, et al., 1997
Vib. 
sym. 		  No.   Approximate 
 type of mode 		  cm-1   Med.   Method   References
Πg 2 Bend 600 ± 50 gas MPI Atkinson, Irikura, et al., 1997

State:   B
 Energy 
 (cm-1) 		  Med.   Transition   λmin 
 (nm) 		  λmax 
 (nm) 		  References
Tx = 59100 T gas B-A,X 190 650 Hesser and Dressler, 1967
Suto, Ye, et al., 1990
Creasey, Hatherly, et al., 1993
Atkinson, Irikura, et al., 1997

State:   A
 Energy 
 (cm-1) 		  Med.   Transition   λmin 
 (nm) 		  λmax 
 (nm) 		  References
Tx = 35100 gas A-X 220 650 Hesser and Dressler, 1967
Suto, Ye, et al., 1990
Creasey, Hatherly, et al., 1993
Atkinson, Irikura, et al., 1997
Yang, Ellis, et al., 2011
Vib. 
sym. 		  No.   Approximate 
 type of mode 		  cm-1   Med.   Method   References
a1 2 Bend 310 ± 20 gas MPI Atkinson, Irikura, et al., 1997

State:   X

Vib. 
sym. 		  No.   Approximate 
 type of mode 		  cm-1   Med.   Method   References
a1 1 Sym. stretch 1153 ± 2 gas LF Yang, Ellis, et al., 2011
1 Sym. stretch 1151.4 vs Ne IR Jacox and Thompson, 1995
2 Bend 525 ± 2 gas EM LF Creasey, Hatherly, et al., 1993
Yang, Ellis, et al., 2011
2 Bend 523.7 m Ne IR Jacox and Thompson, 1995
b2 3 Asym. stretch 1393.5 vs Ne IR Jacox and Thompson, 1995
3 Asym. stretch 1389.9 Ar IR Hassanzadeh and Andrews, 1993
3 Asym. stretch 1384.8 N2 IR Hassanzadeh and Andrews, 1993

Additional references: Jacox, 1994, page 89; Jacox, 1998, page 191

Notes

mMedium
vsVery strong
TTentative assignment or approximate value
xEnergy separation between the band maximum of the excited electronic state and the v = 0 level of the ground state.

References

Go To: Top, Gas phase thermochemistry data, Gas phase ion energetics data, Vibrational and/or electronic energy levels, Notes

Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.

Chase, 1998
Chase, M.W., Jr., NIST-JANAF Themochemical Tables, Fourth Edition, J. Phys. Chem. Ref. Data, Monograph 9, 1998, 1-1951. [all data]

Srivastava, Uy, et al., 1974
Srivastava, R.D.; Uy, O.M.; Farber, M., Experimental determination of heats of formation of negative ions and electron affinities of several boron and aluminum fluorides, J. Chem. Soc. Faraday Trans. 1, 1974, 70, 1033. [all data]

Lias, Bartmess, et al., 1988
Lias, S.G.; Bartmess, J.E.; Liebman, J.F.; Holmes, J.L.; Levin, R.D.; Mallard, W.G., Gas-phase ion and neutral thermochemistry, J. Phys. Chem. Ref. Data, Suppl. 1, 1988, 17, 1-861. [all data]

Farber and Srivastava, 1984
Farber, M.; Srivastava, R.D., Electron and thermal dissociation of BF3(g), J. Chem. Phys., 1984, 81, 241. [all data]

Uy, Srivastava, et al., 1971
Uy, O.M.; Srivastava, R.D.; Farber, M., Mass spectrometric determination of the heats of formation of gaseous BO2 BOF2, High Temp. Sci., 1971, 3, 462. [all data]

Srivastava and Farber, 1971
Srivastava, R.D.; Farber, M., Thermodynamic properties of the B-Cl-F system from mass spectrometer investigations, J. Chem. Soc. Faraday Trans., 1971, 67, 2298. [all data]

Atkinson, Irikura, et al., 1997
Atkinson, D.B.; Irikura, K.K.; Hudgens, J.W., Electronic Structure of the BF, J. Phys. Chem. A, 1997, 101, 11, 2045, https://doi.org/10.1021/jp9623251 . [all data]

Hesser and Dressler, 1967
Hesser, J.E.; Dressler, K., Radiative Lifetimes of Ultraviolet Emission Systems Excited in BF3, CF4, and SiF4, J. Chem. Phys., 1967, 47, 9, 3443, https://doi.org/10.1063/1.1712410 . [all data]

Suto, Ye, et al., 1990
Suto, M.; Ye, C.; Lee, L.C., Photoabsorption and fluorescence spectroscopy of BF_{3} in the extreme-vacuum-ultraviolet region, Phys. Rev. A, 1990, 42, 1, 424, https://doi.org/10.1103/PhysRevA.42.424 . [all data]

Creasey, Hatherly, et al., 1993
Creasey, J.C.; Hatherly, P.A.; Jones, H.M.; Lambert, I.R.; Tuckett, R.P., Vacuum UV fluorescence excitation spectroscopy of BF, Mol. Phys., 1993, 78, 4, 837, https://doi.org/10.1080/00268979300100571 . [all data]

Yang, Ellis, et al., 2011
Yang, J.; Ellis, B.; Clouthier, D.J., The complex spectrum of a "simple" free radical: The A-X band system of the jet-cooled boron difluoride free radical, J. Chem. Phys., 2011, 135, 9, 094305, https://doi.org/10.1063/1.3624528 . [all data]

Jacox and Thompson, 1995
Jacox, M.E.; Thompson, W.E., Matrix isolation study of the interaction of excited neon atoms with BF3: Infrared spectra of BF2, BF+2, BF+3, and BF-3, J. Chem. Phys., 1995, 102, 12, 4747, https://doi.org/10.1063/1.469523 . [all data]

Hassanzadeh and Andrews, 1993
Hassanzadeh, P.; Andrews, L., Reaction of halogens with laser-ablated boron: infrared spectra of BXn (X = F, Cl, Br, I; n = 1, 2, 3) in solid argon, J. Phys. Chem., 1993, 97, 19, 4910, https://doi.org/10.1021/j100121a008 . [all data]

Jacox, 1994
Jacox, M.E., Vibrational and electronic energy levels of polyatomic transient molecules, American Chemical Society, Washington, DC, 1994, 464. [all data]

Jacox, 1998
Jacox, M.E., Vibrational and electronic energy levels of polyatomic transient molecules: supplement A, J. Phys. Chem. Ref. Data, 1998, 27, 2, 115-393, https://doi.org/10.1063/1.556017 . [all data]

Notes

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