CuCl2

Formula: Cl₂Cu
Molecular weight: 134.452
IUPAC Standard InChI: InChI=1S/2ClH.Cu/h2*1H;/q;;+2/p-2
IUPAC Standard InChIKey: ORTQZVOHEJQUHG-UHFFFAOYSA-L
Chemical structure:
This structure is also available as a 2d Mol file or as a computed 3d SD file
The 3d structure may be viewed using Java or Javascript.
Species with the same structure:
- copper dichloride
Information on this page:
Options:
- Switch to calorie-based units

Vibrational and/or electronic energy levels

State: ?

Energy (cm^-1)		Med.	References


T_x = 44800	T	gas	DeKock and Gruen, 1966

State: ²Π_g

Energy (cm^-1)	Med.	References


T_xx = 19900 ± 1000	gas	Wang, Wang, et al., 2001

State: ²S_u⁺

Energy (cm^-1)	Med.	References


T_xx = 17800 ± 900	gas	Wang, Wang, et al., 2001

State: F

Energy (cm^-1)	Med.	References


T_o = 15740.78	gas	Barnes and Brown, 2007

State: E

Energy (cm^-1)	Med.	Transition	λ_min (nm)	λ_max (nm)	References


T_o = 15546.29	gas	E-X	626	659	Hougen, Leroi, et al., 1961
					DeKock and Gruen, 1966
					Ross, Bacis, et al., 1993
					Barnes, Carter, et al., 1993
					Crozet, Coste, et al., 1993
					Crozet, Ross, et al., 1995
					Bouvier, Bosch, et al., 1996
					Ross, Crozet, et al., 1996
					Bosch, Crozet, et al., 2000
					Wang, Wang, et al., 2001
					Barnes and Brown, 2007
T_o = 15416.0	Ne				Lorenz, Caspary, et al., 1997
T_o = 14920.5	Ar				DeKock and Gruen, 1968
					Lorenz, Caspary, et al., 1997

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


Σ_g⁺	1	Sym. stretch	335.88 ± 0.04	gas	LF	Barnes and Brown, 2007
Π_u	2	Bend	112.42 ± 0.04	gas	LF	Barnes and Brown, 2007
Σ_u⁺	3	Asym. stretch	482.17 ± 0.04	gas	LF	Barnes and Brown, 2007

State: ²D_g,₃/₂

Energy (cm^-1)		Med.	References


T_xx = 8700 ± 900		gas	Wang, Wang, et al., 2001
T_o = 9567.5		Ne	Lorenz, Caspary, et al., 1997
T_o = 9427	T	Ar	Lorenz, Caspary, et al., 1997

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


Σ_g⁺	1	Sym. stretch	364.5		Ne	LF	Lorenz, Caspary, et al., 1997
	1	Sym. stretch	354.6	T	Ar	LF	Lorenz, Caspary, et al., 1997
Π_u	2	Bend	80.2		Ne	LF	Lorenz, Caspary, et al., 1997

State: ²D_g,₅/₂

Energy (cm^-1)		Med.	λ_min (nm)	λ_max (nm)	References


T_o = 6877	U T	gas	760	1460	Hougen, Leroi, et al., 1961
					DeKock and Gruen, 1966
					Tokuda, Fujii, et al., 1990
					Bouvier, Bacis, et al., 1991
					Wang, Wang, et al., 2001
T_o = 7893.5		Ne			Lorenz, Caspary, et al., 1997
T_o = 7753.1		Ar			Lorenz, Caspary, et al., 1997

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


Σ_g⁺	1	Sym. stretch	360 ± 15		gas	AB	DeKock and Gruen, 1966
	1	Sym. stretch	360.6	w	Ne	LF	Lorenz, Caspary, et al., 1997
Π_u	2	Bend	88.76	w	Ne	LF	Lorenz, Caspary, et al., 1997

State: ²S_g⁺

Energy (cm^-1)	Med.	References


T_o = 1910.9	Ne	Lorenz, Caspary, et al., 1997
T_o = 1616.5	Ar	Lorenz, Caspary, et al., 1997

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


Σ_g⁺	1	Sym. stretch	389.4	w	Ne	LF	Lorenz, Caspary, et al., 1997
	1	Sym. stretch	391.7	T w	Ar	LF	Lorenz, Caspary, et al., 1997
Π_u	2	Bend	102.6	w	Ne	LF	Lorenz, Caspary, et al., 1997
	2	Bend	100.3	w	Ar	LF	Lorenz, Caspary, et al., 1997

State: ²Π_g,₁/₂

Energy (cm^-1)		Med.	References


T_o = 474.1		Ne	Lorenz, Caspary, et al., 1997
T_o = 303.6	T	Ar	Lorenz, Caspary, et al., 1997

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


Σ_g⁺	1	Sym. stretch	350.1	w	Ne	LF	Lorenz, Caspary, et al., 1997
	1	Sym. stretch	344.5	w	Ar	LF	Lorenz, Caspary, et al., 1997
Π_u	2	Bend	103.6	w	Ne	LF	Lorenz, Caspary, et al., 1997
	2	Bend	111.1	w	Ar	LF	Lorenz, Caspary, et al., 1997

State: X

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


Σ_g⁺	1	Sym. stretch	371.69	w	gas	LF	Ross, Bacis, et al., 1993 Crozet, Coste, et al., 1993 Bouvier, Bosch, et al., 1996 Ross, Crozet, et al., 1996 Beattie, Brown, et al., 1997
	1	Sym. stretch	369.36 ± 0.04		gas	LF	Barnes and Brown, 2007
	1	Sym. stretch	370.6	w	Ne	LF	Lorenz, Caspary, et al., 1997
	1	Sym. stretch	367.3	w	Ar	LF	Lorenz, Caspary, et al., 1997
Π_u	2	Bend	95.81	w	gas	LF	Crozet, Ross, et al., 1995 Ross, Crozet, et al., 1996 Beattie, Brown, et al., 1997
	2	Bend	97.0	w	Ne	LF	Lorenz, Caspary, et al., 1997
	2	Bend	98.6	w	Ar	LF	Lorenz, Caspary, et al., 1997
Σ_u⁺	3	Asym. stretch	525.90	w	gas	IR LF	Leroi, James, et al., 1962 Ross, Bacis, et al., 1993 Crozet, Coste, et al., 1993 Bouvier, Bosch, et al., 1996 Ross, Crozet, et al., 1996 Beattie, Brown, et al., 1997
	3	Asym. stretch	522.18		gas	LF	Beattie, Brown, et al., 1997 Barnes and Brown, 2007
	3	Asym. stretch	522.3	w	Ne	LF	Lorenz, Caspary, et al., 1997
	3	Asym. stretch	514.4	w	Ar	LF	Lorenz, Caspary, et al., 1997

Additional references: Jacox, 2003, page 129; Lorenz, Smith, et al., 2001; Hodges, Ross, et al., 2007

Notes

Weak

Upper bound

Tentative assignment or approximate value

Energy separation between the v = 0 levels of the excited and electronic ground states.

Energy separation between the band maximum of the excited electronic state and the v = 0 level of the ground state.

Energy separation between the band maxima of both the excited state and the ground state of a molecular cation, derived from a photoelectron spectrum.

References

Go To: Top, Vibrational and/or electronic energy levels, Notes

DeKock and Gruen, 1966
DeKock, C.W.; Gruen, D.M., Electronic Absorption Spectra of the Gaseous 3d Transition-Metal Dichlorides, J. Chem. Phys., 1966, 44, 12, 4387, https://doi.org/10.1063/1.1726648 . [all data]

Wang, Wang, et al., 2001
Wang, X.-B.; Wang, L.-S.; Brown, R.; Schwerdtfeger, P.; Schroder, D.; Schwarz, H., The electronic structure of CuCl[sub 2] and CuBr[sub 2] from anion photoelectron spectroscopy and ab initio calculations, J. Chem. Phys., 2001, 114, 17, 7388, https://doi.org/10.1063/1.1362289 . [all data]

Barnes and Brown, 2007
Barnes, M.P.; Brown, J.M., Vibrational and rotational analyses of bands between 636 and 660nm in the red system of CuCl2, J. Mol. Spectrosc., 2007, 241, 2, 200, https://doi.org/10.1016/j.jms.2006.12.007 . [all data]

Hougen, Leroi, et al., 1961
Hougen, J.T.; Leroi, G.E.; James, T.C., Application of Ligand Field Theory to the Electronic Spectra of Gaseous CuCl2, NiCl2, and CoCl2, J. Chem. Phys., 1961, 34, 5, 1670, https://doi.org/10.1063/1.1701063 . [all data]

Ross, Bacis, et al., 1993
Ross, A.J.; Bacis, R.; Bouvier, A.J.; Churassy, S.; Coste, J.-C.; Crozet, P.; Russier, I., The Ground State of the CuCl2 Molecule from Laser-Induced Fluorescence, J. Mol. Spectrosc., 1993, 158, 1, 27, https://doi.org/10.1006/jmsp.1993.1052 . [all data]

Barnes, Carter, et al., 1993
Barnes, M.P.; Carter, R.T.; Lakin, N.M.; Brown, J.M., J. Chem. Soc., 1993, Faraday Trans. 89, 3205. [all data]

Crozet, Coste, et al., 1993
Crozet, P.; Coste, J.C.; Bacis, R.; Bouvier, A.J.; Churassy, S.; Ross, A.J., Study of isotope effects in the ground state of the symmetrical isotopomers of CuCl2, Chem. Phys., 1993, 178, 1-3, 505, https://doi.org/10.1016/0301-0104(93)85088-P . [all data]

Crozet, Ross, et al., 1995
Crozet, P.; Ross, A.J.; Bacis, R.; Barnes, M.P.; Brown, J.M., Fourier Transform Spectra of Laser-Induced Fluorescence in the 2Πu-X (2Πg) Transition of 63Cu37Cl2: Renner-Teller and K-Doubling Interactions in the X (0 2l 0) Rovibronic Levels, J. Mol. Spectrosc., 1995, 172, 1, 43, https://doi.org/10.1006/jmsp.1995.1154 . [all data]

Bouvier, Bosch, et al., 1996
Bouvier, A.J.; Bosch, E.; Bouvier, A., Isotopic effects in the ground state of the non-symmetrical isotopomers of CuCl2, Chem. Phys., 1996, 202, 1, 139, https://doi.org/10.1016/0301-0104(95)00325-8 . [all data]

Ross, Crozet, et al., 1996
Ross, A.J.; Crozet, P.; Bacis, R.; Churassy, S.; Erba, B.; Ashworth, S.H.; Lakin, N.M., et al., Laser-Induced Fluorescence from CuCl2in a Free-Jet Expansion: High-Resolution Fourier Transform Spectra, J. Mol. Spectrosc., 1996, 177, 1, 134, https://doi.org/10.1006/jmsp.1996.0125 . [all data]

Bosch, Crozet, et al., 2000
Bosch, E.; Crozet, P.; Ross, A.J.; Brown, J.M., Fourier Transform Spectra of the E2Πu--X2Πg(3/2) System of CuCl2, J. Mol. Spectrosc., 2000, 202, 2, 253, https://doi.org/10.1006/jmsp.2000.8128 . [all data]

Lorenz, Caspary, et al., 1997
Lorenz, M.; Caspary, N.; Foeller, W.; Agreiter, J.; Smith, A.M.; Bondybey, V.E., Mol. Phys., 1997, 91, 483. [all data]

DeKock and Gruen, 1968
DeKock, C.W.; Gruen, D.M., Charge-Transfer Spectra of Matrix-Isolated 3d Transition-Metal Dichlorides, J. Chem. Phys., 1968, 49, 10, 4521, https://doi.org/10.1063/1.1669906 . [all data]

Tokuda, Fujii, et al., 1990
Tokuda, T.; Fujii, N.; Yoshida, S.; Shimizu, K.; Tanaka, I., New emission of CuCl2 in chemically produced O2(1Δ) flow, Chem. Phys. Lett., 1990, 174, 5, 385, https://doi.org/10.1016/S0009-2614(90)87166-O . [all data]

Bouvier, Bacis, et al., 1991
Bouvier, A.J.; Bacis, R.; Bonnet, J.; Churassy, S.; Crozet, P.; Erba, B.; Koffend, J.B., et al., Comparison of emission spectra of CuCl2 obtained via energy transfer from O2(1Δg) with laser-induced fluorescence spectra, Chem. Phys. Lett., 1991, 184, 1-3, 133, https://doi.org/10.1016/0009-2614(91)87177-D . [all data]

Beattie, Brown, et al., 1997
Beattie, I.R.; Brown, J.M.; Crozet, P.; Ross, A.J.; Yiannopoulou, A., On the Geometry of the CuCl, Inorg. Chem., 1997, 36, 14, 3207, https://doi.org/10.1021/ic961509r . [all data]

Leroi, James, et al., 1962
Leroi, G.E.; James, T.C.; Hougen, J.T.; Klemperer, W., Infrared Spectra of Gaseous Transition-Metal Dihalides, J. Chem. Phys., 1962, 36, 11, 2879, https://doi.org/10.1063/1.1732394 . [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]

Lorenz, Smith, et al., 2001
Lorenz, M.; Smith, A.M.; Bondybey, V.E., Electronic structure and spectroscopy of copper dichloride, J. Chem. Phys., 2001, 115, 17, 8251, https://doi.org/10.1063/1.1407843 . [all data]

Hodges, Ross, et al., 2007
Hodges, P.J.; Ross, A.J.; Crozet, P.; Salami, H.; Brown, J.M., On the spin-orbit splitting of CuCl[sub 2] in its [sup 2]Π[sub g] ground state, J. Chem. Phys., 2007, 127, 2, 024309, https://doi.org/10.1063/1.2747239 . [all data]

Notes

Go To: Top, Vibrational and/or electronic energy levels, References

Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
The National Institute of Standards and Technology (NIST) uses its best efforts to deliver a high quality copy of the Database and to verify that the data contained therein have been selected on the basis of sound scientific judgment. However, NIST makes no warranties to that effect, and NIST shall not be liable for any damage that may result from errors or omissions in the Database.
Customer support for NIST Standard Reference Data products.

CuCl2

Vibrational and/or electronic energy levels

State: ?

State: 2Πg

State: 2Su+

State: F

State: E

State: 2Dg,3/2

State: 2Dg,5/2

State: 2Sg+

State: 2Πg,1/2

State: X

Notes

References

Notes

State: ²Π_g

State: ²S_u⁺

State: ²D_g,₃/₂

State: ²D_g,₅/₂

State: ²S_g⁺

State: ²Π_g,₁/₂