Computational Analysis
Probe effect of metal spin state on halogeno- vs. carbophilicity
Ab initio
ROHF/6-31G(3d) methodology
Spin state S =
5
/
2
(Sextet) or
3
/
2
(Quartet)
Correction for ΔΔS between reactions A and B.
R=
t
Bu and Ph
© H. S. Rzepa, 2006.