. Author manuscript; available in PMC: 2012 Jun 29.

Published in final edited form as: J Am Chem Soc. 2011 Jun 7;133(25):9762–9774. doi: 10.1021/ja109178q

Table 5.

SORCI Calculated MCD and Electronic Absorption Parameters for 1.

Band	Transition #	Transition Type	Transition Energy	MCD Sign	Oscillator Strength
A	I	S0→U+1	9078 cm⁻¹	(−)	2×10⁻⁴
	II	S0→U0	10,157 cm⁻¹	(+)	9×10⁻⁴
B	III	D0→U+1 (57%) D0→U0 (18%)	16,010 cm⁻¹	(−)	0.006
C	IV	D0→S0	17,396 cm⁻¹	(+)	0.008
	V	D0→U0 (58%) D0→U+1 (22%)	17,496 cm⁻¹	(+)	0.02
D	VI	D0→U+1 (56%) D-1→U+1 (14%)	20,890 cm⁻¹	(−)	3×10⁻⁴
E	VII	D-1→U0 (51%) D0→U0 (21%)	22,316 cm⁻¹	(−)	0.005
F	VIII	D-1→S0	23,431 cm⁻¹	(+)	0.009
	IX	D-1→U0 (38%) D-1→U+1 (20%) D0→U+1 (17%)	23,714 cm⁻¹	(+)	0.05
G	X	D-1→U+1 (52%) D-1→U0 (16%)	25,124 cm⁻¹	(−)	0.01