Selected ATcT [1, 2] enthalpy of formation based on version 1.176 of the Thermochemical Network [3]

This version of ATcT results[3] was generated by additional expansion of version 1.172 to include species related to Criegee intermediates that are involved in several ongoing studies[4].

Difluoroamidogen

Formula: NF2 (g)

CAS RN: 3744-07-8

ATcT ID: 3744-07-8*0

SMILES: [N](F)F

InChI: InChI=1S/F2N/c1-3-2

InChIKey: BBZREMAMWBDNHH-UHFFFAOYSA-N

Hills Formula: F2N1

2D Image:

Aliases: NF2; Difluoroamidogen; Difluoroamino

Relative Molecular Mass: 52.003546 ± 0.000070

Δ_fH°(0 K)	Δ_fH°(298.15 K)	Uncertainty	Units
36.24	33.66	± 0.63	kJ/mol

3D Image of NF2 (g)

spin ON spin OFF

Top contributors to the provenance of Δ_fH° of NF2 (g)

The 20 contributors listed below account only for 81.1% of the provenance of Δ_fH° of NF2 (g).
A total of 40 contributors would be needed to account for 90% of the provenance.

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
24.8	2155.6	NF2 (g) → N (g) + 2 F (g)	Δ_rH°(0 K) = 140.92 ± 0.3 kcal/mol	Feller 2008
13.3	2167.6	NF (g, triplet) → N (g) + F (g)	Δ_rH°(0 K) = 75.35 ± 0.3 kcal/mol	Feller 2008
7.3	1719.1	NH3 (g) + HF (l) → (NH4)F (cr,l)	Δ_rH°(298.15 K) = -28.2 ± 0.2 kcal/mol	Higgins 1961, NBS Tables 1989
5.4	2165.1	NF3 (g) → [NF2]+ (g, singlet) + F (g)	Δ_rH°(0 K) = 14.100 ± 0.008 eV	Berkowitz 1984
5.1	2156.1	NF2 (g) → [NF2]+ (g, singlet)	Δ_rH°(0 K) = 11.628 ± 0.011 eV	Berkowitz 1984
3.3	2150.1	NF3 (g) + 3/2 H2 (g) → 1/2 N2 (g) + 3 HF (aq, 100 H2O)	Δ_rH°(298.15 K) = -199.46 ± 0.22 kcal/mol	Sinke 1965a
2.7	2162.6	NF3 (g) → NF2 (g) + F (g)	Δ_rH°(0 K) = 56.97 ± 0.6 kcal/mol	Feller 2008, est unc
2.7	2152.1	1/2 N2 (g) + 3/2 F2 (g) → NF3 (g)	Δ_rH°(298.15 K) = -31.44 ± 0.30 kcal/mol	Sinke 1967
2.6	2179.6	NF2NF2 (g, trans) → 2 N (g) + 4 F (g)	Δ_rH°(0 K) = 300.63 ± 1.50 kcal/mol	Grant 2011
1.7	2149.1	NF3 (g) + 3/2 H2 (g) → 1/2 N2 (g) + 3 HF (aq)	Δ_rH°(298.15 K) = -871.8 ± 1.2 kJ/mol	Armstrong 1959
1.7	2177.6	NF2 (g) → NF (g, triplet) + F (g)	Δ_rH°(0 K) = 65.57 ± 0.3 kcal/mol	Feller 2008, est unc
1.5	2156.2	NF2 (g) → [NF2]+ (g, singlet)	Δ_rH°(0 K) = 11.62 ± 0.02 eV	Cornford 1971d
1.2	2178.1	NF2 (g) → [NF]+ (g) + F (g)	Δ_rH°(0 K) = 15.090 ± 0.010 eV	Berkowitz 1984
1.1	2188.4	NF2NF2 (g, trans) → 2 NF2 (g)	Δ_rG°(398 K) = 3.96 ± 0.5 kcal/mol	Johnson 1961, 3rd Law, est unc
1.1	2188.1	NF2NF2 (g, trans) → 2 NF2 (g)	Δ_rH°(320 K) = 21.78 ± 0.5 kcal/mol	Johnson 1961, 2nd Law, est unc, Colburn 1960
1.1	2188.2	NF2NF2 (g, trans) → 2 NF2 (g)	Δ_rG°(320 K) = 7.38 ± 0.5 kcal/mol	Johnson 1961, 3rd Law, est unc
0.9	2155.8	NF2 (g) → N (g) + 2 F (g)	Δ_rH°(0 K) = 139.99 ± 1.50 kcal/mol	Ricca 1998b, est unc
0.9	2155.7	NF2 (g) → N (g) + 2 F (g)	Δ_rH°(0 K) = 140.08 ± 1.50 kcal/mol	Grant 2011
0.9	2193.6	FNNF (g, cis) → 2 N (g) + 2 F (g)	Δ_rH°(0 K) = 242.53 ± 1.50 kcal/mol	Grant 2011, Christe 2010
0.8	2194.6	FNNF (g, trans) → 2 N (g) + 2 F (g)	Δ_rH°(0 K) = 241.25 ± 1.50 kcal/mol	Grant 2011, Christe 2010

Top 10 species with enthalpies of formation correlated to the Δ_fH° of NF2 (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
78.8	Tetrafluorohydrazine	NF2NF2 (g, trans)	-13.4	-22.9	± 1.4	kJ/mol	104.00709 ± 0.00014	10036-47-2*1
78.8	Tetrafluorohydrazine	NF2NF2 (g)	-13.4	-22.5	± 1.4	kJ/mol	104.00709 ± 0.00014	10036-47-2*0
78.3	Tetrafluorohydrazine	NF2NF2 (g, gauche)	-12.5	-22.1	± 1.4	kJ/mol	104.00709 ± 0.00014	10036-47-2*2
64.0	Ammonium fluoride	(NH4)F (cr,l)	-452.48	-467.05	± 0.38	kJ/mol	37.03690 ± 0.00029	12125-01-8*500
60.9	Fluoroaminyliumyl	[NF]+ (g)	1415.09	1415.63	± 0.85	kJ/mol	33.004595 ± 0.000070	33146-36-0*0
58.0	Fluoroimidogen	NF (g)	232.64	232.64	± 0.80	kJ/mol	33.005143 ± 0.000070	13967-06-1*0
58.0	Fluoroimidogen	NF (g, triplet)	232.64	232.63	± 0.80	kJ/mol	33.005143 ± 0.000070	13967-06-1*1
58.0	Fluoroimidogen	NF (g, singlet)	369.43	369.41	± 0.80	kJ/mol	33.005143 ± 0.000070	13967-06-1*2
54.5	Difluoroaminylium	[NF2]+ (g, singlet)	1157.81	1154.93	± 0.71	kJ/mol	52.002998 ± 0.000070	31685-31-1*2
54.5	Difluoroaminylium	[NF2]+ (g)	1157.81	1154.93	± 0.71	kJ/mol	52.002998 ± 0.000070	31685-31-1*0

Most Influential reactions involving NF2 (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
0.500	2178.1	NF2 (g) → [NF]+ (g) + F (g)	Δ_rH°(0 K) = 15.090 ± 0.010 eV	Berkowitz 1984
0.364	2156.1	NF2 (g) → [NF2]+ (g, singlet)	Δ_rH°(0 K) = 11.628 ± 0.011 eV	Berkowitz 1984
0.281	2177.6	NF2 (g) → NF (g, triplet) + F (g)	Δ_rH°(0 K) = 65.57 ± 0.3 kcal/mol	Feller 2008, est unc
0.249	2155.6	NF2 (g) → N (g) + 2 F (g)	Δ_rH°(0 K) = 140.92 ± 0.3 kcal/mol	Feller 2008
0.223	2157.1	NF2 (g) → [NF2]+ (g, triplet)	Δ_rH°(0 K) = 13.92 ± 0.05 eV	Cornford 1971d, Williamson 1957
0.214	2189.1	NF2NF2 (g, trans) → [NF2]+ (g, singlet) + NF2 (g)	Δ_rH°(0 K) = 12.514 ± 0.020 eV	Berkowitz 1984
0.159	2188.1	NF2NF2 (g, trans) → 2 NF2 (g)	Δ_rH°(320 K) = 21.78 ± 0.5 kcal/mol	Johnson 1961, 2nd Law, est unc, Colburn 1960
0.159	2188.4	NF2NF2 (g, trans) → 2 NF2 (g)	Δ_rG°(398 K) = 3.96 ± 0.5 kcal/mol	Johnson 1961, 3rd Law, est unc
0.159	2188.2	NF2NF2 (g, trans) → 2 NF2 (g)	Δ_rG°(320 K) = 7.38 ± 0.5 kcal/mol	Johnson 1961, 3rd Law, est unc
0.148	2158.5	[NF2]- (g) → NF2 (g)	Δ_rH°(0 K) = 1.112 ± 0.050 eV	Ruscic W1RO
0.123	2158.6	[NF2]- (g) → NF2 (g)	Δ_rH°(0 K) = 1.114 ± 0.055 eV	Grant 2011
0.110	2156.2	NF2 (g) → [NF2]+ (g, singlet)	Δ_rH°(0 K) = 11.62 ± 0.02 eV	Cornford 1971d
0.100	2158.2	[NF2]- (g) → NF2 (g)	Δ_rH°(0 K) = 1.110 ± 0.061 eV	Ruscic G4
0.067	2162.6	NF3 (g) → NF2 (g) + F (g)	Δ_rH°(0 K) = 56.97 ± 0.6 kcal/mol	Feller 2008, est unc
0.053	2189.6	NF2NF2 (g, trans) → [NF2]+ (g, singlet) + NF2 (g)	Δ_rH°(0 K) = 12.526 ± 0.040 eV	Ruscic W1RO
0.051	2158.1	[NF2]- (g) → NF2 (g)	Δ_rH°(0 K) = 1.125 ± 0.085 eV	Ruscic G3X
0.045	2158.4	[NF2]- (g) → NF2 (g)	Δ_rH°(0 K) = 1.102 ± 0.090 eV	Ruscic CBS-n
0.043	2158.3	[NF2]- (g) → NF2 (g)	Δ_rH°(0 K) = 1.102 ± 0.092 eV	Ruscic CBS-n
0.039	2188.6	NF2NF2 (g, trans) → 2 NF2 (g)	Δ_rG°(399 K) = 3.5 ± 1.0 kcal/mol	Piette 1961, 3rd Law, est unc
0.031	2178.6	NF2 (g) → [NF]+ (g) + F (g)	Δ_rH°(0 K) = 15.087 ± 0.040 eV	Ruscic W1RO

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. 1.176 of the Thermochemical Network (2024); available at ATcT.anl.gov
4		T. L. Nguyen et al, ongoing studies (2024)
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.