Selected ATcT [1, 2] enthalpy of formation based on version 1.172 of the Thermochemical Network [3]

This version of ATcT results[3] was generated by additional expansion of version 1.156 to include species relevant to a study of photodissociation of formamide[4].

Bromodioxy

Formula: BrOO (g)
CAS RN: 67177-47-3
ATcT ID: 67177-47-3*0
SMILES: [O]OBr
SMILES: BrO[O]
InChI: InChI=1S/BrO2/c1-3-2
InChIKey: RVPMRNSNYCGGLE-UHFFFAOYSA-N
Hills Formula: Br1O2

2D Image:

[O]OBr
Aliases: BrOO; Bromodioxy; Bromodioxidanyl; Dioxygenyl bromide; Br(O2); Bromine superoxide; 187886-97-1
Relative Molecular Mass: 111.9028 ± 0.0012

   ΔfH°(0 K)   ΔfH°(298.15 K)UncertaintyUnits
116.7107.7± 3.8kJ/mol

3D Image of BrOO (g)

spin ON           spin OFF
          

Top contributors to the provenance of ΔfH° of BrOO (g)

The 10 contributors listed below account for 90.9% of the provenance of ΔfH° of BrOO (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
40.01242.6 BrOO (g) → OBrO (g) ΔrH°(0 K) = 12.0 ± 1.0 kcal/molGrant 2010
17.81242.7 BrOO (g) → OBrO (g) ΔrH°(0 K) = 11.28 ± 1.5 kcal/molAlcami 1998, est unc
10.01242.8 BrOO (g) → OBrO (g) ΔrH°(0 K) = 11.43 ± 2.0 kcal/molAlcami 1998, est unc
5.51240.4 OBrO (g) Br (g) → 2 BrO (g) ΔrH°(0 K) = -5.84 ± 1.0 kcal/molGrant 2010
4.91244.6 BrOO (g) → Br (g) O2 (g) ΔrH°(0 K) = -1.0 ± 4 kcal/molSuma 2005b, est unc
4.11246.4 BrOBr (g) OBrO (g) → 3 BrO (g) ΔrH°(0 K) = 25.16 ± 1.0 kcal/molGrant 2010
2.31239.4 OBrO (g) → BrO (g) O (g) ΔrH°(0 K) = 51.39 ± 1.60 kcal/molRuscic G4
2.11240.2 OBrO (g) Br (g) → 2 BrO (g) ΔrH°(0 K) = -3.59 ± 1.60 kcal/molRuscic G4
2.01239.3 OBrO (g) → BrO (g) O (g) ΔrH°(0 K) = 52.25 ± 1.72 kcal/molRuscic G3X
1.81240.1 OBrO (g) Br (g) → 2 BrO (g) ΔrH°(0 K) = -3.46 ± 1.72 kcal/molRuscic G3X

Top 10 species with enthalpies of formation correlated to the ΔfH° of BrOO (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 Image    ΔfH°(0 K)    ΔfH°(298.15 K) Uncertainty Units Relative
Molecular
Mass
ATcT ID
52.5 Bromine dioxideOBrO (g)[O]Br[O]165.6156.0± 2.1kJ/mol111.9028 ±
0.0012
21255-83-4*0
13.2 BromooxidanylBrO (g)[O]Br131.22123.68± 0.28kJ/mol95.9034 ±
0.0010
15656-19-6*0
5.0 Hypobromite[BrO]- (g)[O-]Br-95.99-103.47± 0.53kJ/mol95.9039 ±
0.0010
14380-62-2*0
1.5 Bromine atomBr (g)[Br]117.925111.863± 0.055kJ/mol79.90400 ±
0.00100
10097-32-2*0
1.5 Bromine atomBr (g, 2P3/2)[Br]117.925111.863± 0.055kJ/mol79.90400 ±
0.00100
10097-32-2*1
-3.7 Bromosyl bromideBrBrO (g)[O]BrBr180.4164.6± 2.1kJ/mol175.8074 ±
0.0020
68322-97-4*0
-3.8 Hypobromous acid cation[HOBr]+ (g)O[Br+]975.25964.63± 0.54kJ/mol96.9108 ±
0.0010
154804-02-1*0
-4.3 Hypobromous acidHOBr (g)OBr-51.27-61.75± 0.48kJ/mol96.9113 ±
0.0010
13517-11-8*0
-4.7 Oxobromonium[BrO]+ (g)[O][Br+]1140.01132.2± 1.6kJ/mol95.9029 ±
0.0010
142315-39-7*0
-8.1 Bromo hypobromiteBrOBr (g)BrOBr121.1104.6± 1.2kJ/mol175.8074 ±
0.0020
21308-80-5*0

Most Influential reactions involving BrOO (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
0.5691242.6 BrOO (g) → OBrO (g) ΔrH°(0 K) = 12.0 ± 1.0 kcal/molGrant 2010
0.2531242.7 BrOO (g) → OBrO (g) ΔrH°(0 K) = 11.28 ± 1.5 kcal/molAlcami 1998, est unc
0.1421242.8 BrOO (g) → OBrO (g) ΔrH°(0 K) = 11.43 ± 2.0 kcal/molAlcami 1998, est unc
0.0491244.6 BrOO (g) → Br (g) O2 (g) ΔrH°(0 K) = -1.0 ± 4 kcal/molSuma 2005b, 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 21st 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. 1.172 of the Thermochemical Network (2024); available at ATcT.anl.gov
4   K. L. Caster, N. A. Seifert, B. Ruscic, A. W. Jasper, and K. Prozument,
Dynamics of HCN, NHC, and HNCO Formation in the 193 nm Photodissociation of Formamide
J. Phys. Chem. A (in press) (2024) [DOI: 10.1021/acs.jpca.4c02232]
5   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]
6   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 [5] and Ruscic and Bross[6]).
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.