Phosphorus difluoride

Formula: F₂P
Molecular weight: 68.970568
IUPAC Standard InChI: InChI=1S/F2P/c1-3-2
IUPAC Standard InChIKey: MSGYRGHIEBLFLX-UHFFFAOYSA-N
CAS Registry Number: 13873-52-4
Chemical structure:
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Gas phase thermochemistry data

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

Quantity	Value	Units	Method	Reference	Comment
Δ_fH°_gas	-116.70	kcal/mol	Review	Chase, 1998	Data last reviewed in June, 1977
Quantity	Value	Units	Method	Reference	Comment
S°_{gas,1 bar}	62.849	cal/mol*K	Review	Chase, 1998	Data last reviewed in June, 1977

Gas Phase Heat Capacity (Shomate Equation)

C_p° = 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
C_p = 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 600.	600. to 6000.
A	4.482720	13.65950
B	30.38291	0.220033
C	-39.19130	-0.073740
D	18.73280	0.009034
E	0.011879	-0.394813
F	-119.0340	-121.9990
G	60.85760	77.38351
H	-116.6960	-116.6960
Reference	Chase, 1998	Chase, 1998
Comment	Data last reviewed in June, 1977	Data last reviewed in June, 1977

Gas phase ion energetics data

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

Data compiled as indicated in comments:
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 F₂P⁺ (ion structure unspecified)

Electron affinity determinations

EA (eV)	Method	Reference	Comment
1.60 ± 0.50	EIAE	Thynne, 1972	From PF₂NCS. G3MP2B3 calculations indicate an EA of ca. 0.75 eV.; B
1.50 ± 0.50	N/A	Chase Jr., Curnutt, et al., 1982	Computations indicate EA ca. 17 kcal/mol; B
>1.60 ± 0.50	SI	Page and Goode, 1969	The Magnetron method, lacking mass analysis, is not considered reliable.; B

Ionization energy determinations

IE (eV)	Method	Reference	Comment
8.84 ± 0.01	PE	Dyke, 1987	LBLHLM
8.85 ± 0.01	PI	Berkowitz, Greene, et al., 1984	LBLHLM
≤9.8	EI	Torgerson and Westmore, 1975	LLK
9.09 ± 0.01	PE	Dyke, 1987	Vertical value; LBLHLM

Vibrational and/or electronic energy levels

Go To: Top, Gas phase thermochemistry data, Gas phase ion energetics data, References, Notes

Data compiled by: Marilyn E. Jacox

State: M

Energy (cm^-1)	Med.	References


T_o = 68505 ± 5	gas	Howe, Ashfold, et al., 1994

Vib. sym.	No.	Approximate type of mode	cm^-1	Med.	Method	References


a₁	1	Sym. stretch	972 ± 7	gas	MPI	Howe, Ashfold, et al., 1994
	2	Bend	345 ± 3	gas	MPI	Howe, Ashfold, et al., 1994

State: L

Energy (cm^-1)	Med.	References


T_o = 67922 ± 5	gas	Howe, Ashfold, et al., 1994

Vib. sym.	No.	Approximate type of mode	cm^-1	Med.	Method	References


a₁	1	Sym. stretch	956 ± 2	gas	MPI	Howe, Ashfold, et al., 1994
	2	Bend	358 ± 3	gas	MPI	Howe, Ashfold, et al., 1994

State: K

Energy (cm^-1)	Med.	References


T_o = 66763 ± 5	gas	Howe, Ashfold, et al., 1994

Vib. sym.	No.	Approximate type of mode	cm^-1	Med.	Method	References


a₁	1	Sym. stretch	956 ± 2	gas	MPI	Howe, Ashfold, et al., 1994
	2	Bend	364 ± 1	gas	MPI	Howe, Ashfold, et al., 1994

State: J

Energy (cm^-1)	Med.	References


T_o = 66118 ± 5	gas	Howe, Ashfold, et al., 1994

Vib. sym.	No.	Approximate type of mode	cm^-1	Med.	Method	References


a₁	1	Sym. stretch	981 ± 4	gas	MPI	Howe, Ashfold, et al., 1994
	2	Bend	366 ± 1	gas	MPI	Howe, Ashfold, et al., 1994

State: I

Energy (cm^-1)	Med.	References


T_o = 65958 ± 5	gas	Howe, Ashfold, et al., 1994

Vib. sym.	No.	Approximate type of mode	cm^-1	Med.	Method	References


a₁	1	Sym. stretch	980 ± 4	gas	MPI	Howe, Ashfold, et al., 1994
	2	Bend	365 ± 3	gas	MPI	Howe, Ashfold, et al., 1994

State: H

Energy (cm^-1)	Med.	References


T_o = 60962 ± 5	gas	Howe, Ashfold, et al., 1994

Vib. sym.	No.	Approximate type of mode	cm^-1	Med.	Method	References


a₁	1	Sym. stretch	1004 ± 2	gas	MPI	Howe, Ashfold, et al., 1994

State: G

Energy (cm^-1)	Med.	References


T_o = 58184 ± 5	gas	Howe, Ashfold, et al., 1994

Vib. sym.	No.	Approximate type of mode	cm^-1	Med.	Method	References


a₁	1	Sym. stretch	998 ± 2	gas	MPI	Howe, Ashfold, et al., 1994

State: F

Energy (cm^-1)	Med.	References


T_o = 55126 ± 5	gas	Howe, Ashfold, et al., 1994

Vib. sym.	No.	Approximate type of mode	cm^-1	Med.	Method	References


a₁	1	Sym. stretch	1008 ± 2	gas	MPI	Howe, Ashfold, et al., 1994

State: E

Energy (cm^-1)	Med.	References


T_o = 51932 ± 5	gas	Howe, Ashfold, et al., 1994

Vib. sym.	No.	Approximate type of mode	cm^-1	Med.	Method	References


a₁	1	Sym. stretch	1016 ± 2	gas	MPI	Howe, Ashfold, et al., 1994
	2	Bend	408 ± 2	gas	MPI	Howe, Ashfold, et al., 1994

State: C

Energy (cm^-1)		Med.	References


T_o = 45000	T	gas	Biehl, Boule, et al., 1998

State: B

Energy (cm^-1)	Med.	Transition	λ_min (nm)	λ_max (nm)	References


T_o = 23998 ± 6	gas	a-X	400	520	Zhao and Setser, 1993
					Biehl, Boule, et al., 1998

State: A

Med.	Transition	λ_min (nm)	λ_max (nm)	References


gas	A-X	320	550	Biehl, Boule, et al., 1998

State: a

Vib. sym.	No.	Approximate type of mode	cm^-1	Med.	Method	References


a₁	1	Sym. stretch	505 ± 2	gas	EM	Zhao and Setser, 1993
	2	Bend	219	gas	EM	Zhao and Setser, 1993

State: X

Vib. sym.	No.	Approximate type of mode	cm^-1		Med.	Method	References


a₁	1	Sym. stretch	841 ± 4		gas	EM	Zhao and Setser, 1993
	1	Sym. stretch	852.1	m s	Ar	IR	Burdett, Hodges, et al., 1970
	2	Bend	366		gas	MW EM	Saito, Endo, et al., 1986 Zhao and Setser, 1993
b₂	3	Asym. stretch	848 ± 24		gas	MW	Saito, Endo, et al., 1986
	3	Asym. stretch	831.4	s	Ar	IR	Burdett, Hodges, et al., 1970

Additional references: Jacox, 1994, page 108; Jacox, 1998, page 202; Jacox, 2003, page 146

Notes

Medium

Strong

Tentative assignment or approximate value

Energy separation between the v = 0 levels of the excited and electronic ground states.

References

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

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

Thynne, 1972
Thynne, J.C.J., Negative Ion Studies with a Time-of-Flight Mass Spectrometer., Dyn. Mass Spectrom., 1972, 3, 67. [all data]

Chase Jr., Curnutt, et al., 1982
Chase Jr.; Curnutt, J.L.; Downy Jr.; McDonald, R.A.; Syverrud, A.N.; Valenzuela, E.A., JANAF Thermochemical Tables 1982 Supplement, J. Phys. Chem. Ref. Data, 1982, 11, 3, 695, https://doi.org/10.1063/1.555666 . [all data]

Page and Goode, 1969
Page, F.M.; Goode, G.C., Negative Ions and the Magnetron., Wiley, NY, 1969. [all data]

Dyke, 1987
Dyke, J.M., Properties of gas-phase ions, J. Chem. Soc. Faraday Trans., 1987, 83, 69. [all data]

Berkowitz, Greene, et al., 1984
Berkowitz, J.; Greene, J.P.; Foropoulos, J., Jr.; Neskovic, O.M., Bonding and ionization energies of N-F and P-F compounds, J. Chem. Phys., 1984, 81, 6166. [all data]

Torgerson and Westmore, 1975
Torgerson, D.F.; Westmore, J.B., Energetics of the ionization and fragmentation of phosphorus trifluoride by electron impact, Can. J. Chem., 1975, 53, 933. [all data]

Howe, Ashfold, et al., 1994
Howe, J.D.; Ashfold, M.N.R.; Hudgens, J.W.; Johnson, R.D., III, Observation of the PF2 radical by resonance enhanced multiphoton ionization spectroscopy, J. Chem. Phys., 1994, 101, 5, 3549, https://doi.org/10.1063/1.468429 . [all data]

Biehl, Boule, et al., 1998
Biehl, H.; Boule, K.J.; Seccombe, D.P.; Tuckett, R.P.; Baumgartel, H.; Jochims, H.W., Vacuum-UV fluorescence spectroscopy of PF[sub 3] in the range 9--20 eV, J. Chem. Phys., 1998, 108, 3, 857, https://doi.org/10.1063/1.475449 . [all data]

Zhao and Setser, 1993
Zhao, Y.; Setser, D.W., Generation of the PF2(ã 4A2) radical and assignment of the PF2(ã--) emission spectrum, Chem. Phys. Lett., 1993, 210, 4-6, 362, https://doi.org/10.1016/0009-2614(93)87037-4 . [all data]

Burdett, Hodges, et al., 1970
Burdett, J.K.; Hodges, L.; Dunning, V.; Current, J.H., Infrared studies of the matrix isolated photolysis products of PF2H and P2F4 and the thermal decomposition products of P2F4, J. Phys. Chem., 1970, 74, 23, 4053, https://doi.org/10.1021/j100717a008 . [all data]

Saito, Endo, et al., 1986
Saito, S.; Endo, Y.; Hirota, E., The microwave spectrum of the PF2 radical in the X 2B1 ground vibronic state, J. Chem. Phys., 1986, 85, 4, 1778, https://doi.org/10.1063/1.451837 . [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]

Jacox, 2003
Jacox, M.E., Vibrational and electronic energy levels of polyatomic transient molecules: supplement B, J. Phys. Chem. Ref. Data, 2003, 32, 1, 1-441, https://doi.org/10.1063/1.1497629 . [all data]

Notes

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

Symbols used in this document:

EA Electron affinity

S°_{gas,1 bar} Entropy of gas at standard conditions (1 bar)

Δ_fH°_gas Enthalpy of formation of gas at standard conditions
Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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EA	Electron affinity
S°_{gas,1 bar}	Entropy of gas at standard conditions (1 bar)
Δ_fH°_gas	Enthalpy of formation of gas at standard conditions