Thiocyanato radical

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:
HL - Edward P. Hunter and Sharon G. Lias

Data compiled as indicated in comments:
LL - Sharon G. Lias and Joel F. Liebman

View reactions leading to CNS+ (ion structure unspecified)

Quantity Value Units Method Reference Comment
Proton affinity (review)179.kcal/molN/AHunter and Lias, 1998HL
Quantity Value Units Method Reference Comment
Gas basicity171.7kcal/molN/AHunter and Lias, 1998HL

Ionization energy determinations

IE (eV) Method Reference Comment
10.689 ± 0.005PIRuscic and Berkowitz, 1994LL

Vibrational and/or electronic energy levels

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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: Marilyn E. Jacox

State:   B
 Energy 
 (cm-1) 		  Med.   Transition   λmin 
 (nm) 		  λmax 
 (nm) 		  References
To = 26987.8 gas B-X 353 485 Holland, Style, et al., 1958
Dixon and Ramsay, 1968
Northrup and Sears, 1989
Northrup and Sears, 1990
Vib. 
sym. 		  No.   Approximate 
 type of mode 		  cm-1   Med.   Method   References
Π 2 Bend 343 ± 10 gas AB Dixon and Ramsay, 1968
Σ+ 3 CS stretch 921.5 gas LF Northrup and Sears, 1989

State:   A
 Energy 
 (cm-1) 		  Med.   Transition   λmin 
 (nm) 		  λmax 
 (nm) 		  References
To = 26054.56 ± 0.01 gas A-X 337 417 Holland, Style, et al., 1958
Dixon and Ramsay, 1968
Northrup and Sears, 1989
Northrup and Sears, 1990
Vib. 
sym. 		  No.   Approximate 
 type of mode 		  cm-1   Med.   Method   References
Σ+ 1 CN stretch 1920.61 gas AB LF Dixon and Ramsay, 1968
Northrup and Sears, 1989
Π 2 Bend (κ 2S-) 487.2 gas LF Northrup and Sears, 1989
2 Bend (2D3/2) 445.3 T gas LF Northrup and Sears, 1989
2 Bend (2D5/2) 363.7 gas LF Northrup and Sears, 1989
2 Bend (μ 2S+) 304.5 gas LF Northrup and Sears, 1989
Σ+ 3 CS stretch 771.12 gas LF Northrup and Sears, 1989

State:   X

Vib. 
sym. 		  No.   Approximate 
 type of mode 		  cm-1   Med.   Method   References
Σ+ 1 CN stretch 1942.2 gas LF Northrup and Sears, 1989
Π 2 Bend (w) 376.0 ± 0.3 gas AB LF Dixon and Ramsay, 1968
Northrup and Sears, 1989
2 Bend (w) 376.0 ± 0.3 gas SEP Northrup and Sears, 1990
2 Bend (κ 2S-) 704.84 gas LF Northrup and Sears, 1989
Northrup and Sears, 1990
2 Bend (2D3/2) 688.17 gas LF Northrup and Sears, 1989
Northrup and Sears, 1990
2 Bend (2D5/2) 375.1 gas LF Northrup and Sears, 1989
Northrup and Sears, 1990
2 Bend (μ 2S+) 364.44 gas LF Northrup and Sears, 1989
Northrup and Sears, 1990
Σ+ 3 CS stretch 761.9 gas SEP Northrup and Sears, 1990

Additional references: Jacox, 1994, page 77; Jacox, 2003, page 123; Ohtoshi, Tsukiyama, et al., 1984; Tokue, Kobayashi, et al., 1990; Amano and Amano, 1991; Maeda, Habara, et al., 2007

Notes

TTentative assignment or approximate value
oEnergy separation between the v = 0 levels of the excited and electronic ground states.

References

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

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

Hunter and Lias, 1998
Hunter, E.P.; Lias, S.G., Evaluated Gas Phase Basicities and Proton Affinities of Molecules: An Update, J. Phys. Chem. Ref. Data, 1998, 27, 3, 413-656, https://doi.org/10.1063/1.556018 . [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]

Holland, Style, et al., 1958
Holland, R.; Style, D.W.G.; Dixon, R.N.; Ramsay, D.A., Emission and Absorption Spectra of NCO and NCS, Nature, 1958, 182, 4631, 336, https://doi.org/10.1038/182336a0 . [all data]

Dixon and Ramsay, 1968
Dixon, R.N.; Ramsay, D.A., Electronic absorption spectrum of the NCS free radical, Can. J. Phys., 1968, 46, 23, 2619, https://doi.org/10.1139/p68-628 . [all data]

Northrup and Sears, 1989
Northrup, F.J.; Sears, T.J., Laser-induced fluorescence spectroscopy of NCS in a free jet expansion, J. Chem. Phys., 1989, 91, 2, 762, https://doi.org/10.1063/1.457128 . [all data]

Northrup and Sears, 1990
Northrup, F.J.; Sears, T.J., Renner-Teller, spin-orbit and Fermi-resonance interactions in X, Mol. Phys., 1990, 71, 1, 45, https://doi.org/10.1080/00268979000101631 . [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]

Jacox, 2003
Jacox, M.E., Vibrational and electronic energy levels of polyatomic transient molecules: supplement B, J. Phys. Chem. Ref. Data, 2003, 32, 1, 1-441, https://doi.org/10.1063/1.1497629 . [all data]

Ohtoshi, Tsukiyama, et al., 1984
Ohtoshi, H.; Tsukiyama, K.; Yanagibori, A.; Shibuya, K.; Obi, K.; Tanaka, I., Laser induced fluorescence of NCS in the gas phase, Chem. Phys. Lett., 1984, 111, 1-2, 136, https://doi.org/10.1016/0009-2614(84)80451-0 . [all data]

Tokue, Kobayashi, et al., 1990
Tokue, I.; Kobayashi, K.; Honda, T.; Ito, Y., Isothiocyanate radical produced by electron impact on methyl isothiocyanate and methyl thiocyanate, J. Phys. Chem., 1990, 94, 9, 3485, https://doi.org/10.1021/j100372a024 . [all data]

Amano and Amano, 1991
Amano, T.; Amano, T., Millimeter-wave spectrum of NCS radical in the ground 2Π state, J. Chem. Phys., 1991, 95, 4, 2275, https://doi.org/10.1063/1.460985 . [all data]

Maeda, Habara, et al., 2007
Maeda, A.; Habara, H.; Amano, T., Submillimetre-wave spectrum of NCS, Mol. Phys., 2007, 105, 5-7, 477, https://doi.org/10.1080/00268970701233364 . [all data]

Notes

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