. Author manuscript; available in PMC: 2021 Feb 26.

Published in final edited form as: J Am Chem Soc. 2018 Oct 25;140(44):14777–14788. doi: 10.1021/jacs.8b08254

Table 3:

Cp₂V(bdt) vibrational modes.

Exp.	Exp. Int.	Calc.	Calc. Int.	Mode description
71	0.79	52	0.47	Dithiolene fold
266	1	249	1	M-Cp str. (s) + dt fold
319	0.32	300	0.17	52 + 249 combination
		304	0.19	M-Cp str. (s) + S-M-S ip bend
478	0.61	470	0.46	C-S str. (s) + ring str.
526	0.12	497	0.18	249 overtone
735	0.09	719	0.17	249 + 470 combination
828	0.16	794	0.14	?
833	0.12	802	0.20	?
1092	0.79	1077	0.48	C-S + C-C str.
1432	0.40	1418	0.21	Ph ring mode

Raman excitation wavelengths: Experimental: 780 nm, Theoretical: 855 nm.