bromine chloride

Formula: BrCl
Molecular weight: 115.357
IUPAC Standard InChI: InChI=1S/BrCl/c1-2
IUPAC Standard InChIKey: CODNYICXDISAEA-UHFFFAOYSA-N
CAS Registry Number: 13863-41-7
Chemical structure:
This structure is also available as a 2d Mol file or as a computed 3d SD file
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Other names: Bromine monochloride
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Reaction thermochemistry data

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Data compiled as indicated in comments:
B - John E. Bartmess
ALS - Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein

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Individual Reactions

BrCl₂^- + bromine chloride = (BrCl₂^- • )

By formula: BrCl₂^- + BrCl = (BrCl₂^- • BrCl)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	<464.42	kJ/mol	PDis	Lee, Smith, et al., 1979	gas phase; Computations put dHaff ca. 32 kcal/mol; B
Δ_rH°	159.4	kJ/mol	N/A	Check, Faust, et al., 2001	gas phase; FeBO2-(s); ; ΔS(EA)=-9.1; B
Quantity	Value	Units	Method	Reference	Comment
Δ_rG°	111.3	kJ/mol	N/A	Check, Faust, et al., 2001	gas phase; FeBO2-(s); ; ΔS(EA)=-9.1; B

bromine chloride + = +

By formula: BrCl + CClF₃ = CBrF₃ + Cl₂

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	44.73 ± 0.63	kJ/mol	Eqk	Coomber and Whittle, 1967	gas phase; ALS

bromine chloride + = C₂BrF₅ +

By formula: BrCl + C₂ClF₅ = C₂BrF₅ + Cl₂

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	43. ± 3.	kJ/mol	Eqk	Coomber and Whittle, 1967	gas phase; ALS

+ = bromine chloride +

By formula: CCl₄ + Br₂ = BrCl + CBrCl₃

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	37. ± 1.	kJ/mol	Eqk	Mendenhall, Golden, et al., 1973	gas phase; ALS

Gas phase ion energetics data

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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
RDSH - Henry M. Rosenstock, Keith Draxl, Bruce W. Steiner, and John T. Herron

Ionization energy determinations

IE (eV)	Method	Reference	Comment
11.1 ± 0.2	EI	Irsa and Friedman, 1958	RDSH
11.01	PE	Dyke, Josland, et al., 1984	Vertical value; LBLHLM

Constants of diatomic molecules

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Data compiled by: Klaus P. Huber and Gerhard H. Herzberg

Data collected through June, 1976

Symbols used in the table of constants
Symbol	Meaning
State	electronic state and / or symmetry symbol
T_e	minimum electronic energy (cm^-1)
ω_e	vibrational constant – first term (cm^-1)
ω_ex_e	vibrational constant – second term (cm^-1)
ω_ey_e	vibrational constant – third term (cm^-1)
B_e	rotational constant in equilibrium position (cm^-1)
α_e	rotational constant – first term (cm^-1)
γ_e	rotation-vibration interaction constant (cm^-1)
D_e	centrifugal distortion constant (cm^-1)
β_e	rotational constant – first term, centrifugal force (cm^-1)
r_e	internuclear distance (Å)
Trans.	observed transition(s) corresponding to electronic state
ν₀₀	position of 0-0 band (units noted in table)

Diatomic constants for ⁷⁹Br³⁵Cl
State	T_e	ω_e	ω_ex_e	ω_ey_e	B_e	α_e	γ_e	D_e	β_e	r_e	Trans.	ν₀₀
Additional absorption bands above 65000 cm^-1; no analysis.
↳missing citation; missing citation
Six continuous emission bands between 27800 and 39200 cm^-1.
↳Haranath and Rao, 1957
D	61570	[504] 1 H									D ↔ X V	61600 H
D	↳missing citation; Haranath and Rao, 1957
C	59325	519 1 H	2.9								C ↔ X V	59362 H
C	↳missing citation; Haranath and Rao, 1957
State	T_e	ω_e	ω_ex_e	ω_ey_e	B_e	α_e	γ_e	D_e	β_e	r_e	Trans.	ν₀₀
B ³Π₀₊	16879.91 2	222.68 2	2.884 2		0.107704 3 4			(1.0₁E-7)		2.5415	B ↔ X R	16735.9 5
B ³Π₀₊	↳missing citation; Coxon, 1974; Hadley, Bina, et al., 1974; Wight, Ault, et al., 1975
A ³Π₁ 6											A ← X R
A ³Π₁ 6	↳Coxon, 1974
X ¹Σ⁺	0	444.27₆ Z	1.843 7	-0.004	0.152469₅ 4	7.69₇E-4 7	-2.6E-6	7.183E-8 8	3.5E-10	2.13606₅ 9
	↳Mattraw, Pachucki, et al., 1954; Brooks and Crawford, 1955; Clyne and Coxon, 1967
	Raman sp. 10
	↳Holzer, Murphy, et al., 1970
	Microwave sp. 11
	↳Smith, Tidwell, et al., 1950

Notes

Normal isotopic mixture.

Deperturbed constants Coxon, 1974 allowing for the perturbation by the intersecting 0⁺ state arising from normal atoms (interaction matrix element ~ 360 cm^-1), ω_ey_e = -0.0673. The observed vibrational levels Coxon, 1974 are pushed down from their calculated positions by shifts ranging from 42 (for v=2) to 135 (for v=8) cm^-1.

Deperturbed value Coxon, 1974; α_e not given. Experimental B_v, D_v, H_v values for 2≤v≤8 in Coxon, 1974.

RKR potential curve Coxon, 1974.

Extrapolated from the lowest observed level (v'=2); see Coxon, 1974. Clyne and Coxon, 1967 give 16695 cm^-1 based on low-dispersion spectra.

Several bands of this system observed but not analysed.

missing note

H_e= -1.53E-14.

Infrared sp. 15

See also Wallart, 1972 [liquid BrCl] and Wight, Ault, et al., 1975 [BrCl in rare gas matrices].

μ_el ~0.57 D and values of eqQ(³⁵,³⁷Cl, ⁷⁹,⁸¹Br).

From the heats of formation of BrCl and Br₂ Stull and Prophet, 1971 and the dissociation energies of Br₂ and Cl₂.

Electron impact appearance potential Irsa and Friedman, 1958.

Franck-Condon factors Coxon, 1974.

Integrated absorption coefficients, dipole moment derivative Brooks and Crawford, 1955.

References

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Lee, Smith, et al., 1979
Lee, L.C.; Smith, G.P.; Moseley, J.T.; Cosby, P.C.; Guest, J.A., Photodissociation and photodetachment of Cl₂-, ClO-, Cl₃-, and BrCl₂-, J. Chem. Phys., 1979, 70, 3237. [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]

Coomber and Whittle, 1967
Coomber, J.W.; Whittle, E., Bond dissociation energies from equilibrium studies. Part 3.-D(CF₃-Cl), D(C₂F₅-Cl) and the enthalpy of formation of CF₃Cl, Trans. Faraday Soc., 1967, 63, 2656-2667. [all data]

Mendenhall, Golden, et al., 1973
Mendenhall, G.D.; Golden, D.M.; Benson, S.W., Thermochemistry of the bromination of carbon tetrachloride and the heat of formation of carbon tetrachloride, J. Phys. Chem., 1973, 77, 2707-2709. [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]

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]

Coxon, 1974
Coxon, J.A., Rotational vibrational analysis of the B³Π(O⁺)-X¹Σ⁺ band system of ⁷⁹Br³⁵Cl and ⁸¹Br³⁵Cl, J. Mol. Spectrosc., 1974, 50, 142. [all data]

Hadley, Bina, et al., 1974
Hadley, S.G.; Bina, M.J.; Brabson, G.D., The a³Π_O⁺ → X¹Σ⁺ system of bromine chloride, J. Phys. Chem., 1974, 78, 1833. [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]

Mattraw, Pachucki, et al., 1954
Mattraw, H.C.; Pachucki, C.F.; Hawkins, N.J., Equilibrium constant, infrared spectrum, and thermodynamic properties of bromine chloride, J. Chem. Phys., 1954, 22, 1117. [all data]

Brooks and Crawford, 1955
Brooks, W.V.F.; Crawford, B., Jr., Vibrational intensities. V. BrCl and ICl, J. Chem. Phys., 1955, 23, 363. [all data]

Clyne and Coxon, 1967
Clyne, M.A.A.; Coxon, J.A., The formation and detection of some low-lying excited electronic states of BrCl and other halogens, Proc. R. Soc. London A, 1967, 298, 424. [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]

Smith, Tidwell, et al., 1950
Smith, D.F.; Tidwell, M.; Williams, D.V.P., The microwave spectrum of BrCl, Phys. Rev., 1950, 79, 1007. [all data]

Wallart, 1972
Wallart, F., Study of vibrational hot bands by Raman spectroscopy - application to chlorine and bromine chloride, Can. J. Spectrosc., 1972, 17, 128. [all data]

Stull and Prophet, 1971
Stull, D.R.; Prophet, H., JANAF Thermochemical Tables. Second Edition, Office of SRD (NSRDS-NBS 37), Washington, D.C., 1971, 0. [all data]

Notes

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Symbols used in this document:

Δ_rG° Free energy of reaction at standard conditions

Δ_rH° Enthalpy of reaction at standard conditions
Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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Δ_rG°	Free energy of reaction at standard conditions
Δ_rH°	Enthalpy of reaction at standard conditions