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. Author manuscript; available in PMC: 2011 Oct 24.
Published in final edited form as: J Am Chem Soc. 2010 Jan 20;132(2):737–747. doi: 10.1021/ja908326z

Table 4.

Computational Data for the Geometry Optimized Cu(I) Complexes of Ligand 3 Methanol as an Auxiliary Ligand.a

Species Σ b ΔHauxc
(kcal/mol)		 HOMO energy
(eV)		 donor obital
energy d (eV)
t,t,t-[3-Cu(I)]+ 326.7 0 −8.239 −9.746
t,t-[3-Cu(I)(MeOH)]+ 336.7 −12.4 −8.306 −9.001
c,t-[3-Cu(I)(MeOH)]+ 351.0 −10.2 −7.824 −7.824
a

B3LYP/6-31+G(d,p)//B3LYP/6-31G(d) level of theory.

b

Sum of bond angles at aniline nitrogen N1 (C7-N1-C8, C8-N1-C11, C7-N1-C11, atom numbering scheme provided in Supporting Information).

c

Association enthalpy as defined by equation 5.

d

homologous to aniline HOMO with B2 symmetry.