. Author manuscript; available in PMC: 2011 Dec 3.

Published in final edited form as: J Org Chem. 2010 Nov 2;75(23):8088–8099. doi: 10.1021/jo101636w

Table 3.

Comparison of charges obtained from natural population analysis on the component atoms of the 5-membered endo-TS1 and exo-TS1 transition structures optimized in the gas phase and using a polarizable continuum model of CH₂Cl₂.

Gas Phase Structures

	C_Benzyl	H	C_DMS	S	O
endo-TS1	-0.090	0.204	-0.803	0.719	-0.685
exo-TS1	-0.090	0.206	-0.807	0.724	-0.689

Polarizable Continuum (CH₂Cl₂) Structures

	C_Benzyl	H	C_DMS	S	O
endo-TS1	-0.097	0.203	-0.766	0.720	-0.737

exo-TS1	-0.100	0.206	-0.774	0.726	-0.737