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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
Deltafgas-1254.25kJ/molReviewChase, 1998Data last reviewed in December, 1969
Quantity Value Units Method Reference Comment
gas,1 bar285.41J/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 (J/mol*K)
    H° = standard enthalpy (kJ/mol)
    S° = standard entropy (J/mol*K)
    t = temperature (K) / 1000.

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Temperature (K) 298. - 1100.1100. - 6000.
A 40.13209107.0083
B 152.42230.601463
C -133.0863-0.121447
D 41.857570.008394
E -0.539184-6.730131
F -1273.710-1304.722
G 291.0395387.2346
H -1254.250-1254.250
ReferenceChase, 1998Chase, 1998
Comment Data last reviewed in December, 1969 Data last reviewed in December, 1969

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 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. 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

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

By formula: F- + F3OP = (F- bullet F3OP)

Quantity Value Units Method Reference Comment
Deltar200. ± 8.4kJ/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
Deltar201. ± 38.kJ/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
Deltar110.J/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
Deltar168. ± 8.4kJ/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

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

By formula: CN- + F3OP = (CN- bullet F3OP)

Quantity Value Units Method Reference Comment
Deltar98.3 ± 4.2kJ/molIMRELarson, Szulejko, et al., 1988gas phase; B,M
Quantity Value Units Method Reference Comment
Deltar130.J/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
Deltar61.1 ± 2.1kJ/molIMRELarson, Szulejko, et al., 1988gas phase; B,M

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

By formula: Cl- + F3OP = (Cl- bullet F3OP)

Quantity Value Units Method Reference Comment
Deltar58.2 ± 8.4kJ/molIMRELarson and McMahon, 1985gas phase; B,M
Quantity Value Units Method Reference Comment
Deltar88.J/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
Deltar32. ± 8.4kJ/molIMRELarson and McMahon, 1985gas phase; B,M

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)694.0kJ/molN/AHunter and Lias, 1998HL
Quantity Value Units Method Reference Comment
Gas basicity664.2kJ/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- bullet Phosphoryl fluoride)

By formula: CN- + F3OP = (CN- bullet F3OP)

Quantity Value Units Method Reference Comment
Deltar98.3 ± 4.2kJ/molIMRELarson, Szulejko, et al., 1988gas phase; B,M
Quantity Value Units Method Reference Comment
Deltar130.J/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
Deltar61.1 ± 2.1kJ/molIMRELarson, Szulejko, et al., 1988gas phase; B,M

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

By formula: Cl- + F3OP = (Cl- bullet F3OP)

Quantity Value Units Method Reference Comment
Deltar58.2 ± 8.4kJ/molIMRELarson and McMahon, 1985gas phase; B,M
Quantity Value Units Method Reference Comment
Deltar88.J/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
Deltar32. ± 8.4kJ/molIMRELarson and McMahon, 1985gas phase; B,M

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

By formula: F- + F3OP = (F- bullet F3OP)

Quantity Value Units Method Reference Comment
Deltar200. ± 8.4kJ/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
Deltar201. ± 38.kJ/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
Deltar110.J/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
Deltar168. ± 8.4kJ/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

Mass spectrum (electron ionization)

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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: NIST Mass Spectrometry Data Center, William E. Wallace, director

Spectrum

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Mass spectrum
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Additional Data

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Owner NIST Mass Spectrometry Data Center
Collection (C) 2014 copyright by the U.S. Secretary of Commerce
on behalf of the United States of America. All rights reserved.
NIST MS number 1337

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Vibrational and/or electronic energy levels

Go To: Top, Gas phase thermochemistry data, Reaction thermochemistry data, Gas phase ion energetics data, Ion clustering data, Mass spectrum (electron ionization), NIST Free Links, References, Notes

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:   C3nu     Symmetry Number sigma = 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 OV(«nu»5 )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, Reaction thermochemistry data, Gas phase ion energetics data, Ion clustering data, Mass spectrum (electron ionization), Vibrational and/or electronic energy levels, NIST Free Links, 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]

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]

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]

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]

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

Go To: Top, Gas phase thermochemistry data, Reaction thermochemistry data, Gas phase ion energetics data, Ion clustering data, Mass spectrum (electron ionization), Vibrational and/or electronic energy levels, NIST Free Links, References