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Isothiocyanic acid


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 by: John E. Bartmess

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Individual Reactions

CNS- + Hydrogen cation = Isothiocyanic acid

By formula: CNS- + H+ = CHNS

Quantity Value Units Method Reference Comment
Deltar<1361. ± 4.6kJ/molD-EABradforth, Kim, et al., 1993gas phase; Acid HNCS. HSCN up by ca. 8 kcal/mol
Deltar1375. ± 21.kJ/molG+TSBierbaum, Grabowski, et al., 1984gas phase; Acid: HNCS
Quantity Value Units Method Reference Comment
Deltar<1329. ± 5.9kJ/molH-TSBradforth, Kim, et al., 1993gas phase; Acid HNCS. HSCN up by ca. 8 kcal/mol
Deltar1343. ± 21.kJ/molIMRBBierbaum, Grabowski, et al., 1984gas phase; Acid: HNCS

Gas phase ion energetics 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 evaluated as indicated in comments:
L - Sharon G. Lias

Data compiled as indicated in comments:
B - John E. Bartmess
LL - Sharon G. Lias and Joel F. Liebman
LLK - Sharon G. Lias, Rhoda D. Levin, and Sherif A. Kafafi
RDSH - Henry M. Rosenstock, Keith Draxl, Bruce W. Steiner, and John T. Herron

View reactions leading to CHNS+ (ion structure unspecified)

Quantity Value Units Method Reference Comment
IE (evaluated)<=9.92eVN/AN/AL

Ionization energy determinations

IE (eV) Method Reference Comment
<=9.92PIRuscic and Berkowitz, 1994LL
10.1 ± 0.1PEEland, 1970RDSH
9.94 ± 0.02PECradock, Ebsworth, et al., 1972Vertical value; LLK

Appearance energy determinations

Ion AE (eV) Other Products MethodReferenceComment
NCS+14.903 ± 0.009HPIRuscic and Berkowitz, 1994LL
CS+16.884?PIRuscic and Berkowitz, 1994LL
HS+15.131CNPIRuscic and Berkowitz, 1994LL
NS+16.879?PIRuscic and Berkowitz, 1994LL
S+13.205 ± 0.014?PIRuscic and Berkowitz, 1994LL

De-protonation reactions

CNS- + Hydrogen cation = Isothiocyanic acid

By formula: CNS- + H+ = CHNS

Quantity Value Units Method Reference Comment
Deltar<1361. ± 4.6kJ/molD-EABradforth, Kim, et al., 1993gas phase; Acid HNCS. HSCN up by ca. 8 kcal/mol; B
Deltar1375. ± 21.kJ/molG+TSBierbaum, Grabowski, et al., 1984gas phase; Acid: HNCS; B
Quantity Value Units Method Reference Comment
Deltar<1329. ± 5.9kJ/molH-TSBradforth, Kim, et al., 1993gas phase; Acid HNCS. HSCN up by ca. 8 kcal/mol; B
Deltar1343. ± 21.kJ/molIMRBBierbaum, Grabowski, et al., 1984gas phase; Acid: HNCS; B

References

Go To: Top, Reaction thermochemistry data, Gas phase ion energetics data, Notes

Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.

Bradforth, Kim, et al., 1993
Bradforth, S.E.; Kim, E.H.; Arnold, D.W.; Neumark, D.M., Photoelectron Spectroscopy of CN-, NCO-, and NCS-, J. Chem. Phys., 1993, 98, 2, 800, https://doi.org/10.1063/1.464244 . [all data]

Bierbaum, Grabowski, et al., 1984
Bierbaum, V.M.; Grabowski, J.J.; DePuy, C.H., Gas-phase synthesis and reactions of nitrogen- and sulfur-containing anions, J. Phys. Chem., 1984, 88, 1389. [all data]

Ruscic and Berkowitz, 1994
Ruscic, B.; Berkowitz, J., The H-NCS bond energy, Hf(NCS), and IP(NCS) from photoionization mass spectrometric studies of HNCS, NCS, and (NCS)2, J. Chem. Phys., 1994, 101, 7975. [all data]

Eland, 1970
Eland, J.H.D., The photoelectron spectra of isocyanic acid and related compounds, Phil. Trans. Roy. Soc. (London), 1970, A268, 87. [all data]

Cradock, Ebsworth, et al., 1972
Cradock, S.; Ebsworth, E.A.V.; Murdoch, J.D., Photoelectron spectra of some Group 4 pseudohalides and related compounds, J. Chem. Soc. Faraday Trans. 2, 1972, 68, 86. [all data]


Notes

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