Difluoroborane
- Formula: BF2H
- Molecular weight: 49.816
- IUPAC Standard InChI: InChI=1S/BF2H/c2-1-3/h1H
- IUPAC Standard InChIKey: LRZMJFRZMNWFKE-UHFFFAOYSA-N
- CAS Registry Number: 13709-83-6
- Chemical structure:
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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 | -175.40 | kcal/mol | Review | Chase, 1998 | Data last reviewed in December, 1965 |
| Quantity | Value | Units | Method | Reference | Comment |
| S°gas,1 bar | 58.325 | cal/mol*K | Review | Chase, 1998 | Data last reviewed in December, 1965 |
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 1200. | 1200. to 6000. |
|---|---|---|
| A | 2.501731 | 18.64840 |
| B | 30.20641 | 0.644460 |
| C | -21.91540 | -0.124815 |
| D | 5.977080 | 0.008361 |
| E | 0.035680 | -2.497730 |
| F | -177.1880 | -186.8480 |
| G | 53.46680 | 72.86611 |
| H | -175.4000 | -175.4000 |
| Reference | Chase, 1998 | Chase, 1998 |
| Comment | Data last reviewed in December, 1965 | Data last reviewed in December, 1965 |
Reaction 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.
Data compiled by: John E. Bartmess
Note: Please consider using the reaction search for this species. This page allows searching of all reactions involving this species. A general reaction search form is also available. Future versions of this site may rely on reaction search pages in place of the enumerated reaction displays seen below.
Individual Reactions
BF2- + =
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔrH° | 373.9 ± 6.1 | kcal/mol | D-EA | Srivastava, Uy, et al., 1974 | gas phase; EA: 29.2 kcal < EA(F), new EA(F) used. Too stable by ca. 24 kcal/mol, relative to G3(MP2)B3 calcs. |
| Quantity | Value | Units | Method | Reference | Comment |
| ΔrG° | 366.4 ± 6.2 | kcal/mol | H-TS | Srivastava, Uy, et al., 1974 | gas phase; EA: 29.2 kcal < EA(F), new EA(F) used. Too stable by ca. 24 kcal/mol, relative to G3(MP2)B3 calcs. |
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:
B - John E. Bartmess
LLK - Sharon G. Lias, Rhoda D. Levin, and Sherif A. Kafafi
Ionization energy determinations
| IE (eV) | Method | Reference | Comment |
|---|---|---|---|
| 13.60 ± 0.05 | PE | Chong, Kirby, et al., 1981 | Vertical value; LLK |
De-protonation reactions
BF2- + =
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔrH° | 373.9 ± 6.1 | kcal/mol | D-EA | Srivastava, Uy, et al., 1974 | gas phase; EA: 29.2 kcal < EA(F), new EA(F) used. Too stable by ca. 24 kcal/mol, relative to G3(MP2)B3 calcs.; B |
| Quantity | Value | Units | Method | Reference | Comment |
| ΔrG° | 366.4 ± 6.2 | kcal/mol | H-TS | Srivastava, Uy, et al., 1974 | gas phase; EA: 29.2 kcal < EA(F), new EA(F) used. Too stable by ca. 24 kcal/mol, relative to G3(MP2)B3 calcs.; B |
References
Go To: Top, Gas phase thermochemistry data, Reaction thermochemistry data, Gas phase ion energetics data, 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]
Chong, Kirby, et al., 1981
Chong, D.P.; Kirby, C.; Lau, W.M.; Minato, T.; Westwood, N.P.C.,
Difluoroborane, HBF2. A study by HeI photoelectron spectroscopy, and Ab initio methods including perturbation corrections to Koopmans' Theorem,
Chem. Phys., 1981, 59, 75. [all data]
Notes
Go To: Top, Gas phase thermochemistry data, Reaction thermochemistry data, Gas phase ion energetics data, References
- Symbols used in this document:
S°gas,1 bar Entropy of gas at standard conditions (1 bar) ΔfH°gas Enthalpy of formation of gas at standard conditions ΔrG° Free energy of reaction at standard conditions ΔrH° Enthalpy of reaction at standard conditions - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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