Chlorine isocyanate


Gas phase thermochemistry data

Go To: Top, Gas phase ion energetics data, Vibrational and/or electronic energy levels, References, Notes

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

Data compiled by: Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein

Quantity Value Units Method Reference Comment
Δfgas>221.kJ/molEqkBell and Coombe, 1985or =52.9 kcal/mol

Gas phase ion energetics data

Go To: Top, Gas phase thermochemistry data, Vibrational and/or electronic energy levels, References, Notes

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

Data compiled as indicated in comments:
LLK - Sharon G. Lias, Rhoda D. Levin, and Sherif A. Kafafi

Ionization energy determinations

IE (eV) Method Reference Comment
10.72 ± 0.01PEFrost, MacDonald, et al., 1980LLK

Vibrational and/or electronic energy levels

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

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

Data compiled by: Marilyn E. Jacox

State:   X


Vib. 
sym. 
 No.   Approximate 
 type of mode 
 cm-1   Med.   Method   References

a' 1 NCO a-stretch 2212.2 vs gas IR Nachbaur and Gottardi, 1966
Eysel and Nachbaur, 1971
DeVore, 1987
2 NCO s-stretch 1306.6 w gas IR Nachbaur and Gottardi, 1966
Eysel and Nachbaur, 1971
DeVore, 1987
3 707.7 w m gas IR Nachbaur and Gottardi, 1966
Eysel and Nachbaur, 1971
DeVore, 1987
4 607.7 w gas IR DeVore, 1987
a 6 NCO bend 559.0 w m gas IR Nachbaur and Gottardi, 1966
Eysel and Nachbaur, 1971
DeVore, 1987

Additional references: Jacox, 1994, page 198; Hocking and Gerry, 1972; Hocking, Williams, et al., 1975

Notes

wWeak
mMedium
vsVery strong

References

Go To: Top, Gas phase thermochemistry data, Gas phase ion energetics data, Vibrational and/or electronic energy levels, Notes

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

Bell and Coombe, 1985
Bell, D.D.; Coombe, R.D., Photodissociation of chlorine isocyanate, J. Chem. Phys., 1985, 82, 1317-1322. [all data]

Frost, MacDonald, et al., 1980
Frost, D.C.; MacDonald, C.B.; McDowell, C.A.; Westwood, N.P.C., The HeI photoelectron spectra of the halogen azides, XN3(X=Cl and Br) and the halogen isocyanates, XNCO(X=Cl, Br and I), Chem. Phys., 1980, 47, 111. [all data]

Nachbaur and Gottardi, 1966
Nachbaur, E.; Gottardi, W., Darstellung und Eigenschaften von Chlorisocyanat, Montash. Chem., 1966, 97, 1, 115, https://doi.org/10.1007/BF00905495 . [all data]

Eysel and Nachbaur, 1971
Eysel, H.H.; Nachbaur, E., Schwingungsspektrum und Kraftkonstanten von Chlorisocyanat CINCO, Z. Anorg. Allg. Chem., 1971, 381, 1, 71, https://doi.org/10.1002/zaac.19713810108 . [all data]

DeVore, 1987
DeVore, T.C., The infrared spectra of the halogen isocyanate and thiocyanate vapor molecules, J. Mol. Struct., 1987, 162, 3-4, 287, https://doi.org/10.1016/0022-2860(87)87060-6 . [all data]

Jacox, 1994
Jacox, M.E., Vibrational and electronic energy levels of polyatomic transient molecules, American Chemical Society, Washington, DC, 1994, 464. [all data]

Hocking and Gerry, 1972
Hocking, W.H.; Gerry, M.C.L., The microwave spectrum and structure of chlorine isocyanate, J. Mol. Spectrosc., 1972, 42, 3, 547, https://doi.org/10.1016/0022-2852(72)90229-9 . [all data]

Hocking, Williams, et al., 1975
Hocking, W.H.; Williams, M.L.; Gerry, M.C.L., Further study of the microwave spectrum of chlorine lsocyanate: The substitution structure and nuclear quadrupole coupling, J. Mol. Spectrosc., 1975, 58, 2, 250, https://doi.org/10.1016/0022-2852(75)90111-3 . [all data]


Notes

Go To: Top, Gas phase thermochemistry data, Gas phase ion energetics data, Vibrational and/or electronic energy levels, References