. Author manuscript; available in PMC: 2009 Jan 16.

Published in final edited form as: J Am Chem Soc. 2007 Dec 13;130(2):676–686. doi: 10.1021/ja0762745

Table 4.

Selected DFT Parameters for 3 and 3^Red Optimized without the Triflate Counterions.

Complex		Mulliken Orbital Population (%)			Mulliken Charge
		Cu	S	N,C	Cu	S	N
3^Red	$ψ_{HOMO}^{*}$	38.3	48.1	11.1, 2.5	0.90	−0.53	−0.90
3^Red	$ψ_{LUMO}^{*}$	24.4	70.9	3.4, 1.3	0.90	−0.53	−0.90
3	$ψ_{LUMO}^{*}$	28.4	58.2	10.1, 3.5	0.96	−0.17	−0.96
3	$ψ_{LUMO + 1}^{*}$	13.5	82.5	2.8, 1.3	0.96	−0.17	−0.96

The Mulliken charge on the N and S atoms differ by a small amount in the two complexes. An average value is presented here.