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iodine bromide

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
Deltafgas9.771kcal/molReviewChase, 1998Data last reviewed in December, 1966
Quantity Value Units Method Reference Comment
gas,1 bar61.891cal/mol*KReviewChase, 1998Data last reviewed in December, 1966

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. - 2300.2300. - 6000.
A 8.701392-16.28530
B 0.81408311.08160
C -0.640935-1.189970
D 0.2020200.027219
E -0.01412834.13760
F 7.09741055.70990
G 72.1260074.71250
H 9.7700919.770091
ReferenceChase, 1998Chase, 1998
Comment Data last reviewed in December, 1966 Data last reviewed in December, 1966

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
ALS - Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein

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

Br2I- + iodine bromide = (Br2I- bullet iodine bromide)

By formula: Br2I- + BrI = (Br2I- bullet BrI)

Quantity Value Units Method Reference Comment
Deltar19.90kcal/molTherFinch, Gates, et al., 1977gas phase; Structure appears to be BrIBr-: Sanov, Sanford, et al., 1999; B
Deltar38.20kcal/molN/ACheck, Faust, et al., 2001gas phase; FeF4-; ; «DELTA»S(EA)=5.7; B
Quantity Value Units Method Reference Comment
Deltar27.30kcal/molN/ACheck, Faust, et al., 2001gas phase; FeF4-; ; «DELTA»S(EA)=5.7; B

2-Bromo-1,1,1-trifluoroethane + Iodine = 1,1,1-Trifluoro-2-iodoethane + iodine bromide

By formula: C2H2BrF3 + I2 = C2H2F3I + BrI

Quantity Value Units Method Reference Comment
Deltar6.6 ± 0.5kcal/molEqkBuckley, Ford, et al., 1980gas phase; GLC;hf298_gas[kcal/mol]=-166.8±1.1; Kolesov and Papina, 1983; ALS

Iodine + Bromotrifluoromethane = Methane, trifluoroiodo- + iodine bromide

By formula: I2 + CBrF3 = CF3I + BrI

Quantity Value Units Method Reference Comment
Deltar9.55 ± 0.03kcal/molEqkLord, Goy, et al., 1967gas phase; ALS

Constants of diatomic molecules

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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: Klaus P. Huber and Gerhard H. Herzberg

Data collected through January, 1977

Symbols used in the table of constants
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)
Diatomic constants for 127I79Br
62000 - 77000 1           
Donovan and Robertson, 1972
J 65793 [267] H         J larrow X 65792 H
Donovan and Robertson, 1972
H (64092) (290) H         (H larrow X) V (64103) 2 H
missing citation
G (60877) (280) H         (G larrow X) V (60883) 2 H
missing citation
F 56349 [310] H         F lrarrow X 3 V 56370 H
Cordes and Sponer, 1932; Haranath and Rao, 1957; missing citation
E 51677 [314] H         E lrarrow X 4 V 51700 H
Cordes and Sponer, 1932; Haranath and Rao, 1957; missing citation
D (38849) 90.2 H 0.15        D rarrow A 5 R (26476) H
Haranath and Rao, 1957; Venkateswarlu and Verma, 1958
Diffuse emission bands from 19000 to 29000 and 36000 to 43000 cm-1.
Asundi and Venkateswarlu, 1947
Fragments of three emission band systems near 18600, 22300, and 24500 cm-1.
Venkateswarlu and Verma, 1958
           (B' larrow X) 
Seery and Britton, 1964; Donovan and Husain, 1968
           (B larrow X) 
Seery and Britton, 1964; Donovan and Husain, 1968
B' 0+  (60) 6         B' larrow X R 
Brown, 1932; missing citation
B 3Pi0+ 16168 142.5 Z 2.57 7 -0.11 0.0432 8 9 0.00053  D2 = 2.2E-8  2.83 B larrow X R 16104 8 Z
Brown, 1932; Selin and Soderborg, 1962
A 3Pi1 12350 138 1.7 10 -0.02       A lrarrow X 11 R 12285 12
Brown, 1932; missing citation; missing citation
X 1Sigma+ 0 268.640 13 Z 0.8140 -0.00177 0.05683252 14 0.00019690 -0.00000047 (1.02E-8)  2.468989 15  
Holzer, Murphy, et al., 1970
Microwave sp. 16
Tiemann and Moller, 1975


1Fragments of several Rydberg series converging to X 2Pi3/2 and 2Pi1/2 of IBr+. Tentative assignments. The three strongest series join on to E, H, J, resp..
2 Donovan and Robertson, 1972 give 63573 and 60624 as 0-0 bands of these systems [called F-X, and E-X, respectively, by Donovan and Husain, 1968]; the band intervals seem to fit better with the choice made here.
3Formerly called D-X.
4Formerly called C-X. An extended resonance series excited by the 1849 Å Hg line Loomis and Allen, 1929, may originate from a high level (v'=8?) of E.
5The analysis of this system was based on the old Brown, 1932, numbering of the A-X system. The shift in the numbering by one unit established by Selin, 1962, means either that the v"=0 column has to be omitted from the D-A Deslandres table of Venkateswarlu and Verma, 1958, and thus v00 = 26340, or that the DeltaG" values of Venkateswarlu and Verma, 1958 are systematically higher than those of Brown, 1932 and Selin, 1962. Our choice of v00 [from Venkateswarlu and Verma, 1958] corresponds to the latter alternative.
6Potential well resulting from an avoided intersection of a repulsive 0+ state with B 3Pi0+; see Brown, 1932, Selin, 1962, 2, Child and Bernstein, 1973, Faist and Bernstein, 1976. 20
7From v=2,3,4, including data for I81Br.
8Extrapolated from data with v' = 2,3,4.
9Bands with v'=5 are diffuse, presumably because of predissociation into the intersecting 0+ state from 2P3/2 + 2P3/2. Higher levels are not observed; see, however, B' 0+.
10The constants represent the levels v'=5...16 Selin, 1962, Clyne and Coxon, 1967, vibrational numbering confirmed by the observed isotope shifts Selin, 1962. Levels have been identified up to v = 43, convergence at 14660 cm-1.
11An extended magnetic rotation spectrum has been observed by Eberhardt, Cheng, et al., 1959.
12Extrapolated from data with v' geq 5.
13These vibrational constants from laser-excited fluorescence data Weinstock, 1976, differ only very slightly from the earlier constants of Selin, 1962.
14missing note
15Raman sp. 23
16Iodine and bromine eqQ values for v=0,1,2.
17From the convergence of A 3Pi1; see 10.
18Vertical potential from the photoelectron spectrum Potts and Price, 1971; vibrational structure not resolved. From the temperature dependence of the photo-ion yield curve in the threshold region Dibeler, Walker, et al., 1971, conclude that the adiabatic potential is probably 9.79 eV.
19Absorption in the continuum at v leq ~33000 cm-1 produces predominantly excited Br 2P1/2 atoms [diabatic dissociation, see Donovan and Husain, 1968]. By contrast, absorption at 18830 cm-1, i.e. closer to the region of the avoided crossing of the two 0+ curves, leads mainly to ground state Br 2P3/2 atoms [adiabatic dissociation Busch, Mahoney, et al., 1969]. See also the discussion in Coxon, 1973.
20Vibrational levels of this state, some sharp, others diffuse, have been observed Brown, 1932 from 17215 cm-1 (relative to X 1Sigma, v=0) to 18315 cm-1, i.e. to within 30 cm-1 of the limit I(2P3/2) + Br(2P1/2). The vibrational numbering is still undecided; Selin, 1962, 2, following Brown, 1932 assigns v=8 to the lowest observed level, Child and Bernstein, 1973 suggest v=2, while Couillaud, Ducasse, et al., 1976 prefer v=5. Narrow J regions of a number of levels have been analyzed by Selin, 1962, 2; Bv varies from 0.03226 (I81Br) for v=8 in the numbering of Selin, 1962, 2 to 0.0229 (I79Br) for v=27. The levels v=25 of I81Br and v=26 of I79Br have also been observed in the magnetic rotation spectrum Eberhardt, Cheng, et al., 1959.
21Bv and Dv values from v=9 to 30 are listed by Selin, 1962. The Lambda-type doubling constant q [~B(R,P)-B(Q)] for v=14 is +10E-6 and increases to 42E-6 for v=29.
22Microwave value of Tiemann and Moller, 1975, in good agreement with the less accurate values from the electronic spectrum Selin, 1962, Weinstock, 1976. An earlier microwave value by Jaseja, 1960 was clearly erroneous.
23Resonance Raman spectra in argon matrices Wight, Ault, et al., 1975.


Go To: Top, Gas phase thermochemistry data, Reaction thermochemistry 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]

Finch, Gates, et al., 1977
Finch, A.; Gates, P.N.; Peake, S.J., Thermochemistry of polyhalides. III. Cesium and rubidium tetrachloroiodates, J. Inorg. Nucl. Chem., 1977, 39, 2135. [all data]

Sanov, Sanford, et al., 1999
Sanov, A.; Sanford, T.; Butler, L.J.; Vala, J.; Kosloff, R.; Lineberger, W.C., Photodissociation dynamics of gas-phase BrICl- and IBr2- anions, J. Phys. Chem. A, 1999, 103, 49, 10244-10254, https://doi.org/10.1021/jp9920803 . [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]

Buckley, Ford, et al., 1980
Buckley, G.S.; Ford, W.G.F.; Rodgers, A.S., The thermochemistry of the gas phase reaction: CF3CH2Br + I2 = CF3CH2I + IBr. Polarity effects in thermochemistry, Thermochim. Acta, 1980, 42, 349-355. [all data]

Kolesov and Papina, 1983
Kolesov, V.P.; Papina, T.S., Thermochemistry of Haloethanes, Russ. Chem. Rev., 1983, 52, 425. [all data]

Lord, Goy, et al., 1967
Lord, A.; Goy, C.A.; Pritchard, H.O., The heats of formation of trifluoromethyl chloride and bromide, J. Phys. Chem., 1967, 71, 2705-2707. [all data]

Donovan and Robertson, 1972
Donovan, R.J.; Robertson, P.J., Vacuum ultraviolet spectrum of IBr, Spectrosc. Lett., 1972, 5, 361. [all data]

Cordes and Sponer, 1932
Cordes, H.; Sponer, H., Die molekulabsorption der gemischten halogenmolekule im vakuumultraviolett. II. Mitteilung, Z. Phys., 1932, 79, 170. [all data]

Haranath and Rao, 1957
Haranath, P.B.V.; Rao, P.T., Emission spectra of mixed halogens. Part II: IBr and BrCl, Indian J. Phys., 1957, 31, 368. [all data]

Venkateswarlu and Verma, 1958
Venkateswarlu, P.; Verma, R.D., The emission spectrum of iodine bromide excited in the presence of argon. Part I. The band system in the regions 5425-5360 Å, 4520-4415 Å and 4120-4010 Å, Proc. Indian Acad. Sci. Sect. A, 1958, 47, 150. [all data]

Asundi and Venkateswarlu, 1947
Asundi, R.K.; Venkateswarlu, P., On continous emission bands of ICl and IBr, Indian J. Phys., 1947, 21, 76-82. [all data]

Seery and Britton, 1964
Seery, D.J.; Britton, D., The continuous absorption spectra of chlorine, bromine, bromine chloride, iodine chloride, and iodine bromide, J. Phys. Chem., 1964, 68, 2263. [all data]

Donovan and Husain, 1968
Donovan, R.J.; Husain, D., Photochemical studies of IBr, ICl and BrCl by kinetic spectroscopy in the vacuum ultra-violet, Trans. Faraday Soc., 1968, 64, 2325. [all data]

Brown, 1932
Brown, W.G., Absorption spectrum of iodine bromide, Phys. Rev., 1932, 42, 355. [all data]

Selin and Soderborg, 1962
Selin, L.-E.; Soderborg, B., Analysis of the absorption spectrum of IBr. II. Rotational analysis of the red bands, Ark. Fys., 1962, 21, 515. [all data]

Holzer, Murphy, et al., 1970
Holzer, W.; Murphy, W.F.; Bernstein, H.J., Resonance Raman effect and resonance fluoroscence in halogen gases, J. Chem. Phys., 1970, 52, 399. [all data]

Tiemann and Moller, 1975
Tiemann, E.; Moller, Th., Das Rotationsspektrum des IBr, Z. Naturforsch. A, 1975, 30, 986. [all data]

Loomis and Allen, 1929
Loomis, F.W.; Allen, A.J., Ultra-violet fluorescence of IBr and I2, Phys. Rev., 1929, 33, 639. [all data]

Selin, 1962
Selin, L.-E., Analysis of the absorption spectrum of IBr. I. Rotational analysis of the near infrared bands, Ark. Fys., 1962, 21, 479. [all data]

Selin, 1962, 2
Selin, L.-E., Analysis of the absorption spectrum of IBr. III. Rotational analysis of the visible bands, Ark. Fys., 1962, 21, 529. [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]

Faist and Bernstein, 1976
Faist, M.B.; Bernstein, R.B., Computational study of elastic and electronically inelastic scattering of Br by ground state I atoms: role of potential curve crossing, J. Chem. Phys., 1976, 64, 2971. [all data]

Clyne and Coxon, 1967
Clyne, M.A.A.; Coxon, J.A., The emission spectra of Br2 and IBr formed in atomic recombination processes, J. Mol. Spectrosc., 1967, 23, 258. [all data]

Eberhardt, Cheng, et al., 1959
Eberhardt, W.H.; Cheng, W.-C.; Renner, H., The magnetic rotation spectrum of ICl and IBr, J. Mol. Spectrosc., 1959, 3, 664. [all data]

Weinstock, 1976
Weinstock, E.M., The laser-induced fluorescence of IBr79, J. Mol. Spectrosc., 1976, 61, 395. [all data]

Potts and Price, 1971
Potts, A.W.; Price, W.C., Photoelectron spectra of the halogens and mixed halides ICI and lBr, J. Chem. Soc. Faraday Trans., 1971, 67, 1242. [all data]

Dibeler, Walker, et al., 1971
Dibeler, V.H.; Walker, J.A.; McCulloh, K.E.; Rosenstock, H.M., Effect of hot bands on the ionization threshold of some diatomic halogen molecules, Intern. J. Mass Spectrom. Ion Phys., 1971, 7, 209. [all data]

Busch, Mahoney, et al., 1969
Busch, G.E.; Mahoney, R.T.; Morse, R.I.; Wilson, K.R., Photodissociation recoil spectra of IBr and I2, J. Chem. Phys., 1969, 51, 837. [all data]

Coxon, 1973
Coxon, J.A., Chapt. 4. Low-lying electronic states of diatomic halogen molecules in Molecular Spectroscopy. Volume 1, Barrow,R.F.; Long,D.A.; Millen,D.J., ed(s)., The Chemical Society, Burlington House, London, W1V 0BN, 1973, 177-228. [all data]

Couillaud, Ducasse, et al., 1976
Couillaud, B.; Ducasse, A.; Garrido, L.; Joly, F., Courbes d'energie potentielle des etats B(3«PI»o+) et Y(0+) de IBr, J. Phys. B:, 1976, 9, 2091. [all data]

Jaseja, 1960
Jaseja, T.S., Microwave spectrum of IBr and the determination of the molecular and nuclear parameters, J. Mol. Spectrosc., 1960, 5, 445. [all data]

Wight, Ault, et al., 1975
Wight, C.A.; Ault, B.S.; Andrews, L., Laser-induced fluorescence and resonance Raman spectra of interhalogen diatomics isolated in inert matrices at 12 K, J. Mol. Spectrosc., 1975, 56, 239. [all data]


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