. 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 4:

Cp₂Ti(bdt) vibrational modes.

Exp.	Exp. Int.	Calc.	Calc. Int.	Mode description
Not obs.	-	57	0.99	Dithiolene fold
157	0.70	151	0.47	M-S Stretch
178	0.87	171	0.29	M-Cp str. + dt fold
223	0.94	209	0.75	S-M-S bend + M-S str.
255	0.8	250	0.55	M-Cp str + dt fold
270	0.54	254	1.0	Dithiolene fold + M-Cp str (as)
316	0.29	307	0.12	57 + 250 combination
325	0.26	312	0.22	57 + 254 combination
389	0.66	378	0.51	M-S str.
471	1.0	470	0.90	C-S str. + Ph ring mode

Raman excitation wavelengths: Experimental: 647 nm, Calculated: 526 nm.