Phosphoryl fluoride


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
Δfgas-299.773kcal/molReviewChase, 1998Data last reviewed in December, 1969
Quantity Value Units Method Reference Comment
gas,1 bar68.215cal/mol*KReviewChase, 1998Data last reviewed in December, 1969

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 1100.1100. to 6000.
A 9.59180025.57560
B 36.429800.143753
C -31.80839-0.029027
D 10.004200.002006
E -0.128868-1.608540
F -304.4240-311.8360
G 69.5601192.55129
H -299.7729-299.7729
ReferenceChase, 1998Chase, 1998
Comment Data last reviewed in December, 1969 Data last reviewed in December, 1969

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 evaluated as indicated in comments:
HL - Edward P. Hunter and Sharon G. Lias
L - Sharon G. Lias

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

Quantity Value Units Method Reference Comment
IE (evaluated)12.76 ± 0.01eVN/AN/AL
Quantity Value Units Method Reference Comment
Proton affinity (review)165.9kcal/molN/AHunter and Lias, 1998HL
Quantity Value Units Method Reference Comment
Gas basicity158.7kcal/molN/AHunter and Lias, 1998HL

Ionization energy determinations

IE (eV) Method Reference Comment
13.34EINeskovic, Miletic, et al., 1983LBLHLM
12.77 ± 0.04PEBasset and Lloyd, 1972LLK
12.75PEFrost, Herring, et al., 1971LLK

Appearance energy determinations

Ion AE (eV) Other Products MethodReferenceComment
FOP+13.53F2-EINeskovic, Miletic, et al., 1983LBLHLM
F2OP+13.34FEINeskovic, Miletic, et al., 1983LBLHLM
F2OP+11.69F-EINeskovic, Miletic, et al., 1983LBLHLM
OP+16.83F-+F2EINeskovic, Miletic, et al., 1983LBLHLM

Ion clustering 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
M - Michael M. Meot-Ner (Mautner) and Sharon G. Lias

Note: Please consider using the reaction search for this species. This page allows searching of all reactions involving this species. Searches may be limited to ion clustering reactions. A general reaction search form is also available.

Clustering reactions

CN- + Phosphoryl fluoride = (CN- • Phosphoryl fluoride)

By formula: CN- + F3OP = (CN- • F3OP)

Quantity Value Units Method Reference Comment
Δr23.5 ± 1.0kcal/molIMRELarson, Szulejko, et al., 1988gas phase; B,M
Quantity Value Units Method Reference Comment
Δr30.cal/mol*KN/ALarson, Szulejko, et al., 1988gas phase; switching reaction,Thermochemical ladder(CN-)H2O, Entropy change calculated or estimated; Payzant, Yamdagni, et al., 1971; M
Quantity Value Units Method Reference Comment
Δr14.60 ± 0.50kcal/molIMRELarson, Szulejko, et al., 1988gas phase; B,M

Chlorine anion + Phosphoryl fluoride = (Chlorine anion • Phosphoryl fluoride)

By formula: Cl- + F3OP = (Cl- • F3OP)

Quantity Value Units Method Reference Comment
Δr13.9 ± 2.0kcal/molIMRELarson and McMahon, 1985gas phase; B,M
Quantity Value Units Method Reference Comment
Δr21.cal/mol*KN/ALarson and McMahon, 1985gas phase; switching reaction,Thermochemical ladder(Cl-)t-C4H9OH, Entropy change calculated or estimated; M
Quantity Value Units Method Reference Comment
Δr7.6 ± 2.0kcal/molIMRELarson and McMahon, 1985gas phase; B,M

Fluorine anion + Phosphoryl fluoride = (Fluorine anion • Phosphoryl fluoride)

By formula: F- + F3OP = (F- • F3OP)

Quantity Value Units Method Reference Comment
Δr47.9 ± 2.0kcal/molIMRELarson and McMahon, 1985gas phase; These relative affinities are ca. 10 kcal/mol weaker than threshold values (see Wenthold and Squires, 1995) for donors greater than ca. 27 kcal/mol in free energy. This discrepancy has not yet been resolved, though the stronger value appears preferable.; B,M
Δr48.0 ± 9.0kcal/molIMRBRhyne and Dillard, 1971gas phase; Fluoride Affinity: SF4>F3PO>SF5. Orignal value 32±10, now reval. with new affinities; B
Quantity Value Units Method Reference Comment
Δr26.cal/mol*KN/ALarson and McMahon, 1985gas phase; switching reaction,Thermochemical ladder(F-)H2O, Entropy change calculated or estimated; Arshadi, Yamdagni, et al., 1970; M
Quantity Value Units Method Reference Comment
Δr40.1 ± 2.0kcal/molIMRELarson and McMahon, 1985gas phase; These relative affinities are ca. 10 kcal/mol weaker than threshold values (see Wenthold and Squires, 1995) for donors greater than ca. 27 kcal/mol in free energy. This discrepancy has not yet been resolved, though the stronger value appears preferable.; B,M

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: Takehiko Shimanouchi

Symmetry:   C     Symmetry Number σ = 3


 Sym.   No   Approximate   Selected Freq.  Infrared   Raman   Comments 
 Species   type of mode   Value   Rating   Value  Phase  Value  Phase

a1 1 PO str 1417  B 1415 M gas 1416.8 p gas
a1 2 PF3 s-str 873  B 873 M gas 872.7 p gas
a1 3 PF3 s-deform 472  B 473 S gas 472.4 gas OV5 )in Raman
e 4 PF3 d-str 991  C 990 VS gas 991.0 dp gas
e 5 PF3 d-deform 482  C 485 M gas 482.0 dp gas
e 6 PO bend 336  C 335.5 dp gas

Source: Shimanouchi, 1972

Notes

VSVery strong
SStrong
MMedium
pPolarized
dpDepolarized
OVOverlapped by band indicated in parentheses.
B1~3 cm-1 uncertainty
C3~6 cm-1 uncertainty

References

Go To: Top, Gas phase thermochemistry data, Gas phase ion energetics data, Ion clustering 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]

Hunter and Lias, 1998
Hunter, E.P.; Lias, S.G., Evaluated Gas Phase Basicities and Proton Affinities of Molecules: An Update, J. Phys. Chem. Ref. Data, 1998, 27, 3, 413-656, https://doi.org/10.1063/1.556018 . [all data]

Neskovic, Miletic, et al., 1983
Neskovic, O.; Miletic, M.; Veljkovic, M.; Golobocantin, D.; Zmbov, K.F., Ionization and fragmentation of phosphorous oxyfluoride by electron impact, Int. J. Mass Spectrom. Ion Processes, 1983, 47, 141. [all data]

Basset and Lloyd, 1972
Basset, P.J.; Lloyd, D.R., Photoelectron spectra of halides. Part III. Trifluorides and oxide trifluorides of nitrogen and phosphorus, and phosphorus oxide trichloride, J. Chem. Soc. Dalton Trans., 1972, 248. [all data]

Frost, Herring, et al., 1971
Frost, D.C.; Herring, F.G.; Mitchell, K.A.R.; Stenhouse, I.A., Photoelectron spectra and electronic structures of trifluoramine oxide and trifluorophosphine oxide, J. Am. Chem. Soc., 1971, 93, 1596. [all data]

Larson, Szulejko, et al., 1988
Larson, J.W.; Szulejko, J.E.; McMahon, T.B., Gas Phase Lewis Acid-Base Interactions. An Experimental Determination of Cyanide Binding Energies From Ion Cyclotron Resonance and High-Pressure Mass Spectrometric Equilibrium Measurements., J. Am. Chem. Soc., 1988, 110, 23, 7604, https://doi.org/10.1021/ja00231a004 . [all data]

Payzant, Yamdagni, et al., 1971
Payzant, J.D.; Yamdagni, R.; Kebarle, P., Hydration of CN-, NO2-, NO3-, and HO- in the gas phase, Can. J. Chem., 1971, 49, 3308. [all data]

Larson and McMahon, 1985
Larson, J.W.; McMahon, T.B., Fluoride and chloride affinities of the main group oxides, fluorides, oxofluorides, and alkyls. Quantitative scales of lewis acidities from ICR halide exchange equilibria, J. Am. Chem. Soc., 1985, 107, 766. [all data]

Wenthold and Squires, 1995
Wenthold, P.G.; Squires, R.R., Bond dissociation energies of F2(-) and HF2(-). A gas-phase experimental and G2 theoretical study, J. Phys. Chem., 1995, 99, 7, 2002, https://doi.org/10.1021/j100007a034 . [all data]

Rhyne and Dillard, 1971
Rhyne, T.C.; Dillard, J.G., Reactions of gaseous inorganic negative ions: III. SF6- with POF3 and PSF3, Int. J. Mass Spectrom. Ion Phys., 1971, 7, 371. [all data]

Arshadi, Yamdagni, et al., 1970
Arshadi, M.; Yamdagni, R.; Kebarle, P., Hydration of Halide Negative Ions in the Gas Phase. II. Comparison of Hydration Energies for the Alkali Positive and Halide Negative Ions, J. Phys. Chem., 1970, 74, 7, 1475, https://doi.org/10.1021/j100702a014 . [all data]

Shimanouchi, 1972
Shimanouchi, T., Tables of Molecular Vibrational Frequencies Consolidated Volume II, J. Phys. Chem. Ref. Data, 1972, 6, 3, 993-1102. [all data]


Notes

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