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Isothiocyanic acid


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

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

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]

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]


Notes

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