Iodine monofluoride
- Formula: FI
- Molecular weight: 145.90287
- IUPAC Standard InChI: InChI=1S/FI/c1-2
- IUPAC Standard InChIKey: PDJAZCSYYQODQF-UHFFFAOYSA-N
- CAS Registry Number: 13873-84-2
- Chemical structure:
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Gas phase thermochemistry data
Go To: Top, Gas phase ion energetics data, Constants of diatomic molecules, References, Notes
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 | -94.76 | kJ/mol | Review | Chase, 1998 | Data last reviewed in December, 1965 |
| Quantity | Value | Units | Method | Reference | Comment |
| S°gas,1 bar | 236.27 | J/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 (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. to 6000. |
|---|---|
| A | 36.69370 |
| B | 1.466160 |
| C | -0.171088 |
| D | 0.014722 |
| E | -0.327441 |
| F | -106.8670 |
| G | 278.4060 |
| H | -94.75920 |
| Reference | Chase, 1998 |
| Comment | Data last reviewed in December, 1965 |
Gas phase ion energetics data
Go To: Top, Gas phase thermochemistry data, Constants of diatomic molecules, References, Notes
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:
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
RDSH - Henry M. Rosenstock, Keith Draxl, Bruce W. Steiner, and John T. Herron
B - John E. Bartmess
View reactions leading to FI+ (ion structure unspecified)
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| IE (evaluated) | 10.54 ± 0.01 | eV | N/A | N/A | L |
Electron affinity determinations
| EA (eV) | Method | Reference | Comment |
|---|---|---|---|
| >1.0 ± 0.19 | EIAE | Heni and Illenberger, 1986 | From CF3I. Based on periodic trends, EA is likely to be ca. 2.0 eV; B |
| 2.61382 | N/A | Check, Faust, et al., 2001 | FeCl4-(q); ; ΔS(EA)=5.6; B |
Ionization energy determinations
| IE (eV) | Method | Reference | Comment |
|---|---|---|---|
| 10.54 ± 0.01 | PE | Colbourn, Dyke, et al., 1978 | LLK |
| 10.5 ± 0.3 | EI | Irsa and Friedman, 1958 | RDSH |
| 10.62 | PE | Dyke, Josland, et al., 1984 | Vertical value; LBLHLM |
Constants of diatomic molecules
Go To: Top, Gas phase thermochemistry data, Gas phase ion energetics data, 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: Klaus P. Huber and Gerhard H. Herzberg
Data collected through January, 1977
| Symbol | Meaning |
|---|---|
| State | electronic state and / or symmetry symbol |
| Te | minimum electronic energy (cm-1) |
| ωe | vibrational constant – first term (cm-1) |
| ωexe | vibrational constant – second term (cm-1) |
| ωeye | vibrational constant – third term (cm-1) |
| Be | rotational constant in equilibrium position (cm-1) |
| αe | rotational constant – first term (cm-1) |
| γe | rotation-vibration interaction constant (cm-1) |
| De | centrifugal distortion constant (cm-1) |
| βe | rotational constant – first term, centrifugal force (cm-1) |
| re | internuclear distance (Å) |
| Trans. | observed transition(s) corresponding to electronic state |
| ν00 | position of 0-0 band (units noted in table) |
| State | Te | ωe | ωexe | ωeye | Be | αe | γe | De | βe | re | Trans. | ν00 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| B 3Π0+ | 19052.24 | 411.34 1 Z | 2.825 2 | -0.0744 | 0.22721 3 | 0.001398 | -8.2E-5 | 0.28E-6 | 2.1189 | B → X 4 R | 18952.86 Z | |
| ↳missing citation; missing citation; missing citation | ||||||||||||
| A 3Π1 | 15706 | 380.5 H | 3.8 | A → X R | 15591 H | |||||||
| ↳missing citation | ||||||||||||
| X 1Σ+ | 0 | 610.24 1 Z | 3.123 | -0.00347 | 0.2797108 | 0.0018734 | -0.0000027 | 0.237E-6 | 1.909759 5 | |||
| ↳McGurk and Flygare, 1973; Tiemann, Hoeft, et al., 1973 | ||||||||||||
Notes
| 1 | The vibrational constants for both B 3Π0+ and X 1Σ+ have been recalculated from the data of Durie, 1966. Similar revised constants for the ground state may be found in Coxon, 1975. Additional higher order constants are needed to represent the B state levels above v=6. |
| 2 | See 1. |
| 3 | Onset of predissociation at J=45 of v=11 (23341 cm-1). |
| 4 | RKR Franck-Condon factors, variation of transition moment with r Birks, Gabelnick, et al., 1975. |
| 5 | Microwave sp. 8 |
| 6 | This is the value of Birks, Gabelnick, et al., 1975 and Coxon, 1975, based on a discussion of the vibrational levels in A 3Π1 and B 3Π0+; an upper limit of 2.894eV follows from the observed predissociation in B. Child and Bernstein, 1973 suggest D00 = 2.54 eV Child and Bernstein, 1973 on the basis of comparisons with other interhalogens. |
| 7 | Electron impact appearance potential Irsa and Friedman, 1958. |
| 8 | Iodine hyperfine coupling constants Tiemann, Hoeft, et al., 1973. |
References
Go To: Top, Gas phase thermochemistry data, Gas phase ion energetics data, Constants of diatomic molecules, 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]
Heni and Illenberger, 1986
Heni, M.; Illenberger, E.,
Dissociative Electron Attachment to CF3I: An Example of a Completely Unbalanced Excess Energy Distribution,
Chem. Phys. Lett., 1986, 131, 4-5, 314, https://doi.org/10.1016/0009-2614(86)87157-3
. [all data]
Check, Faust, et al., 2001
Check, C.E.; Faust, T.O.; Bailey, J.M.; Wright, B.J.; Gilbert, T.M.; Sunderlin, L.S.,
Addition of Polarization and Diffuse Functions to the LANL2DZ Basis Set for P-Block Elements,
J. Phys. Chem. A,, 2001, 105, 34, 8111, https://doi.org/10.1021/jp011945l
. [all data]
Colbourn, Dyke, et al., 1978
Colbourn, E.A.; Dyke, J.M.; Fayad, N.K.; Morris, A.,
The He(I) photoelectron spectra of BrF and IF,
J. Electron Spectrosc. Relat. Phenom., 1978, 14, 443. [all data]
Irsa and Friedman, 1958
Irsa, A.P.; Friedman, L.,
Mass spectra of halogen fluorides,
J. Inorg. Nucl. Chem., 1958, 6, 77. [all data]
Dyke, Josland, et al., 1984
Dyke, J.M.; Josland, G.D.; Snijders, J.G.; Boerrigter, P.M.,
Ionization energies of the diatomic halogens and interhalogens studied with relativistic hartree-fock-slater calculations,
Chem. Phys., 1984, 91, 419. [all data]
McGurk and Flygare, 1973
McGurk, J.C.; Flygare, W.H.,
Detection and assignment of the microwave spectrum of IF,
J. Chem. Phys., 1973, 59, 5742. [all data]
Tiemann, Hoeft, et al., 1973
Tiemann, E.; Hoeft, J.; Torring, T.,
Das Rotationsspektrum des JF,
Z. Naturforsch. A, 1973, 28, 1405. [all data]
Durie, 1966
Durie, R.A.,
The electronic emision spectrum and molecular constants of iodine monofluoride,
Can. J. Phys., 1966, 44, 337. [all data]
Coxon, 1975
Coxon, J.A.,
Dissociation energies of diatomic halogen fluorides,
Chem. Phys. Lett., 1975, 33, 136. [all data]
Birks, Gabelnick, et al., 1975
Birks, J.W.; Gabelnick, S.D.; Johnston, H.S.,
Chemiluminescence of IF in the gas phase reaction of I2 with F2,
J. Mol. Spectrosc., 1975, 57, 23. [all data]
Child and Bernstein, 1973
Child, M.S.; Bernstein, R.B.,
Diatomic interhalogens: systematics and implications of spectroscopic interatomic potentials and curve crossings,
J. Chem. Phys., 1973, 59, 5916. [all data]
Notes
Go To: Top, Gas phase thermochemistry data, Gas phase ion energetics data, Constants of diatomic molecules, References
- Symbols used in this document:
EA Electron affinity IE (evaluated) Recommended ionization energy S°gas,1 bar Entropy of gas at standard conditions (1 bar) ΔfH°gas Enthalpy of formation of gas at standard conditions - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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