Selected ATcT [1, 2] enthalpy of formation based on version 1.124 of the Thermochemical Network [3]

This version of ATcT results was generated by additional expansion of version 1.122x [4] to include additional information relevant to the study of thermophysical and thermochemical properties of CH2 and CH3 using nonrigid rotor anharmonic oscillator (NRRAO) partition functions [5], the development and benchmarking of a state-of-the-art computational approach that aims to reproduce total atomization energies of small molecules within 10–15 cm^-1 [6], as well as the study of the reversible reaction C₂H₃ + H₂ ⇌ C₂H₄ + H ⇌ C₂H₅ [7]

Bromine dioxide

Formula: OBrO (g)

CAS RN: 21255-83-4

ATcT ID: 21255-83-4*0

SMILES: [O]Br[O]

InChI: InChI=1S/BrO2/c2-1-3

InChIKey: SISAYUDTHCIGLM-UHFFFAOYSA-N

Hills Formula: Br1O2

2D Image:

Aliases: OBrO; Bromine dioxide; Bromosyloxidanyl; Dioxido-lambda5-bromanyl; Bromine oxide; Bromine peroxide; Bromine (IV) oxide; Bromoperoxyl; Bromyl radical

Relative Molecular Mass: 111.9028 ± 0.0012

Δ_fH°(0 K)	Δ_fH°(298.15 K)	Uncertainty	Units
165.6	156.0	± 2.1	kJ/mol

3D Image of OBrO (g)

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Top contributors to the provenance of Δ_fH° of OBrO (g)

The 14 contributors listed below account for 91.4% of the provenance of Δ_fH° of OBrO (g).

Please note: The list is limited to 20 most important contributors or, if less, a number sufficient to account for 90% of the provenance. The Reference acts as a further link to the relevant references and notes for the measurement. The Measured Quantity is normaly given in the original units; in cases where we have reinterpreted the original measurement, the listed value may differ from that given by the authors. The quoted uncertainty is the a priori uncertainty used as input when constructing the initial Thermochemical Network, and corresponds either to the value proposed by the original authors or to our estimate; if an additional multiplier is given in parentheses immediately after the prior uncertainty, it corresponds to the factor by which the prior uncertainty needed to be multiplied during the ATcT analysis in order to make that particular measurement consistent with the prevailing knowledge contained in the Thermochemical Network.

Contribution (%)	TN ID	Reaction	Measured Quantity	Reference
20.1	1193.4	OBrO (g) + Br (g) → 2 BrO (g)	Δ_rH°(0 K) = -5.84 ± 1.0 kcal/mol	Grant 2010
15.0	1199.4	BrOBr (g) + OBrO (g) → 3 BrO (g)	Δ_rH°(0 K) = 25.16 ± 1.0 kcal/mol	Grant 2010
8.4	1192.4	OBrO (g) → BrO (g) + O (g)	Δ_rH°(0 K) = 51.39 ± 1.60 kcal/mol	Ruscic G4
7.8	1193.2	OBrO (g) + Br (g) → 2 BrO (g)	Δ_rH°(0 K) = -3.59 ± 1.60 kcal/mol	Ruscic G4
7.3	1192.3	OBrO (g) → BrO (g) + O (g)	Δ_rH°(0 K) = 52.25 ± 1.72 kcal/mol	Ruscic G3X
6.8	1193.1	OBrO (g) + Br (g) → 2 BrO (g)	Δ_rH°(0 K) = -3.46 ± 1.72 kcal/mol	Ruscic G3X
4.9	1192.6	OBrO (g) → BrO (g) + O (g)	Δ_rH°(0 K) = 48.70 ± 1.0 (×2.089) kcal/mol	Grant 2010
4.6	1192.5	OBrO (g) → BrO (g) + O (g)	Δ_rH°(0 K) = 49.59 ± 2.16 kcal/mol	Ruscic CBS-n
4.3	1193.3	OBrO (g) + Br (g) → 2 BrO (g)	Δ_rH°(0 K) = -5.69 ± 2.16 kcal/mol	Ruscic CBS-n
3.2	1199.3	BrOBr (g) + OBrO (g) → 3 BrO (g)	Δ_rH°(0 K) = 26.01 ± 2.16 kcal/mol	Ruscic CBS-n
2.6	1178.9	BrO (g) → Br (g) + O (g)	Δ_rH°(0 K) = 19551 ± 35 cm-1	Kim 2006
2.0	1191.6	OBrO (g) → Br (g) + 2 O (g)	Δ_rH°(0 K) = 103.24 ± 1.0 (×3.364) kcal/mol	Grant 2010
1.9	1199.2	BrOBr (g) + OBrO (g) → 3 BrO (g)	Δ_rH°(0 K) = 28.38 ± 1.60 (×1.756) kcal/mol	Ruscic G4
1.8	1199.1	BrOBr (g) + OBrO (g) → 3 BrO (g)	Δ_rH°(0 K) = 28.41 ± 1.72 (×1.646) kcal/mol	Ruscic G3X

Top 10 species with enthalpies of formation correlated to the Δ_fH° of OBrO (g)

Please note: The correlation coefficients are obtained by renormalizing the off-diagonal elements of the covariance matrix by the corresponding variances.
The correlation coefficient is a number from -1 to 1, with 1 representing perfectly correlated species, -1 representing perfectly anti-correlated species, and 0 representing perfectly uncorrelated species.

Correlation Coefficent (%)	Species Name	Formula	Δ_fH°(0 K)	Δ_fH°(298.15 K)	Uncertainty	Units	Relative Molecular Mass	ATcT ID
52.5	Bromodioxy	BrOO (g)	116.7	107.7	± 3.7	kJ/mol	111.9028 ± 0.0012	67177-47-3*0
25.2	Bromooxidanyl	BrO (g)	131.20	123.66	± 0.28	kJ/mol	95.9034 ± 0.0010	15656-19-6*0
9.7	Hypobromite	[BrO]- (g)	-96.04	-103.53	± 0.54	kJ/mol	95.9039 ± 0.0010	14380-62-2*0
2.7	Bromine atom	Br (g)	117.910	111.847	± 0.056	kJ/mol	79.90400 ± 0.00100	10097-32-2*0
2.7	Bromine atom	Br (g, 2P3/2)	117.910	111.847	± 0.056	kJ/mol	79.90400 ± 0.00100	10097-32-2*1
-7.2	Bromosyl bromide	BrBrO (g)	180.3	164.5	± 2.1	kJ/mol	175.8074 ± 0.0020	68322-97-4*0
-7.4	Hypobromous acid cation	[HOBr]+ (g)	975.16	964.54	± 0.54	kJ/mol	96.9108 ± 0.0010	154804-02-1*0
-8.4	Hypobromous acid	HOBr (g)	-51.36	-61.84	± 0.48	kJ/mol	96.9113 ± 0.0010	13517-11-8*0
-9.1	Oxobromonium	[BrO]+ (g)	1139.9	1132.1	± 1.6	kJ/mol	95.9029 ± 0.0010	142315-39-7*0
-15.5	Bromo hypobromite	BrOBr (g)	120.9	104.4	± 1.2	kJ/mol	175.8074 ± 0.0020	21308-80-5*0

Most Influential reactions involving OBrO (g)

Please note: The list, which is based on a hat (projection) matrix analysis, is limited to no more than 20 largest influences.

Influence Coefficient	TN ID	Reaction	Measured Quantity	Reference
0.569	1195.6	BrOO (g) → OBrO (g)	Δ_rH°(0 K) = 12.0 ± 1.0 kcal/mol	Grant 2010
0.253	1195.7	BrOO (g) → OBrO (g)	Δ_rH°(0 K) = 11.28 ± 1.5 kcal/mol	Alcami 1998, est unc
0.251	1199.4	BrOBr (g) + OBrO (g) → 3 BrO (g)	Δ_rH°(0 K) = 25.16 ± 1.0 kcal/mol	Grant 2010
0.217	1193.4	OBrO (g) + Br (g) → 2 BrO (g)	Δ_rH°(0 K) = -5.84 ± 1.0 kcal/mol	Grant 2010
0.142	1195.8	BrOO (g) → OBrO (g)	Δ_rH°(0 K) = 11.43 ± 2.0 kcal/mol	Alcami 1998, est unc
0.086	1192.4	OBrO (g) → BrO (g) + O (g)	Δ_rH°(0 K) = 51.39 ± 1.60 kcal/mol	Ruscic G4
0.085	1193.2	OBrO (g) + Br (g) → 2 BrO (g)	Δ_rH°(0 K) = -3.59 ± 1.60 kcal/mol	Ruscic G4
0.074	1192.3	OBrO (g) → BrO (g) + O (g)	Δ_rH°(0 K) = 52.25 ± 1.72 kcal/mol	Ruscic G3X
0.073	1193.1	OBrO (g) + Br (g) → 2 BrO (g)	Δ_rH°(0 K) = -3.46 ± 1.72 kcal/mol	Ruscic G3X
0.053	1199.3	BrOBr (g) + OBrO (g) → 3 BrO (g)	Δ_rH°(0 K) = 26.01 ± 2.16 kcal/mol	Ruscic CBS-n
0.050	1192.6	OBrO (g) → BrO (g) + O (g)	Δ_rH°(0 K) = 48.70 ± 1.0 (×2.089) kcal/mol	Grant 2010
0.047	1192.5	OBrO (g) → BrO (g) + O (g)	Δ_rH°(0 K) = 49.59 ± 2.16 kcal/mol	Ruscic CBS-n
0.046	1193.3	OBrO (g) + Br (g) → 2 BrO (g)	Δ_rH°(0 K) = -5.69 ± 2.16 kcal/mol	Ruscic CBS-n
0.031	1199.2	BrOBr (g) + OBrO (g) → 3 BrO (g)	Δ_rH°(0 K) = 28.38 ± 1.60 (×1.756) kcal/mol	Ruscic G4
0.031	1199.1	BrOBr (g) + OBrO (g) → 3 BrO (g)	Δ_rH°(0 K) = 28.41 ± 1.72 (×1.646) kcal/mol	Ruscic G3X
0.020	1191.6	OBrO (g) → Br (g) + 2 O (g)	Δ_rH°(0 K) = 103.24 ± 1.0 (×3.364) kcal/mol	Grant 2010
0.006	1192.7	OBrO (g) → BrO (g) + O (g)	Δ_rH°(0 K) = 45.0 ± 2.5 (×2.327) kcal/mol	Vetter 2003, est unc

References

1		B. Ruscic, R. E. Pinzon, M. L. Morton, G. von Laszewski, S. Bittner, S. G. Nijsure, K. A. Amin, M. Minkoff, and A. F. Wagner, Introduction to Active Thermochemical Tables: Several "Key" Enthalpies of Formation Revisited. J. Phys. Chem. A 108, 9979-9997 (2004) [DOI: 10.1021/jp047912y]
2		B. Ruscic, R. E. Pinzon, G. von Laszewski, D. Kodeboyina, A. Burcat, D. Leahy, D. Montoya, and A. F. Wagner, Active Thermochemical Tables: Thermochemistry for the 21^st Century. J. Phys. Conf. Ser. 16, 561-570 (2005) [DOI: 10.1088/1742-6596/16/1/078]
3		B. Ruscic and D. H. Bross, Active Thermochemical Tables (ATcT) values based on ver. 1.124 of the Thermochemical Network, Argonne National Laboratory, Lemont, Illinois 2022; available at ATcT.anl.gov [DOI: 10.17038/CSE/1885923]
4		Y. Ren, L. Zhou, A. Mellouki, V. Daële, M. Idir, S. S. Brown, B. Ruscic, Robert S. Paton, M. R. McGillen, and A. R. Ravishankara, Reactions of NO3 with Aromatic Aldehydes: Gas-Phase Kinetics and Insights into the Mechanism of the Reaction. Atmos. Chem. Phys. 21, 13537-13551 (2021) [DOI: 10.5194/acp2021-228]
5		B. Ruscic and D. H. Bross, Active Thermochemical Tables: The Thermophysical and Thermochemical Properties of Methyl, CH3, and Methylene, CH2, Corrected for Nonrigid Rotor and Anharmonic Oscillator Effects. Mol. Phys. e1969046 (2021) [DOI: 10.1080/00268976.2021.1969046]
6		J. H. Thorpe, J. L. Kilburn, D. Feller, P. B. Changala, D. H. Bross, B. Ruscic, and J. F. Stanton, Elaborated Thermochemical Treatment of HF, CO, N2, and H2O: Insight into HEAT and Its Extensions J. Chem. Phys. 155, 184109 (2021) [DOI: 10.1063/5.0069322]
7		T. L. Nguyen, D. H. Bross, B. Ruscic, G. B. Ellison, and J. F. Stanton, Mechanism, Thermochemistry, and Kinetics of the Reversible Reactions: C2H3 + H2 ⇌ C2H4 + H ⇌ C2H5. Faraday Discuss. , (Advance Article) (2022) [DOI: 10.1039/D1FD00124H]
8		B. Ruscic, Uncertainty Quantification in Thermochemistry, Benchmarking Electronic Structure Computations, and Active Thermochemical Tables. Int. J. Quantum Chem. 114, 1097-1101 (2014) [DOI: 10.1002/qua.24605]
9		B. Ruscic and D. H. Bross, Thermochemistry Computer Aided Chem. Eng. 45, 3-114 (2019) [DOI: 10.1016/B978-0-444-64087-1.00001-2]

Formula

The aggregate state is given in parentheses following the formula, such as: g - gas-phase, cr - crystal, l - liquid, etc.

Uncertainties

The listed uncertainties correspond to estimated 95% confidence limits, as customary in thermochemistry (see, for example, Ruscic [8,9]).
Note that an uncertainty of ± 0.000 kJ/mol indicates that the estimated uncertainty is < ± 0.000₅ kJ/mol.

Website Functionality Credits

The reorganization of the website was developed and implemented by David H. Bross (ANL).
The find function is based on the complete Species Dictionary entries for the appropriate version of the ATcT TN.
The molecule images are rendered by Indigo-depict.
The XYZ renderings are based on Jmol: an open-source Java viewer for chemical structures in 3D. http://www.jmol.org/.

Acknowledgement

This work was supported by the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences and Biosciences under Contract No. DE-AC02-06CH11357.