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Insertion of Methylthiirane into the P-I Bonds of α-P₄S₃I₂

Bruce W. Tattershall, Nicholas S Geneux, Kathryn E. Holmes, Michael D. Hargreaves and Glenn McMorrow
Z. Anorg. Allg. Chem. 2009, 635, 2222-2229

Image of LUMO of methylthiirane, with mapped electrostatic potential
 
Rotatable 3D molecular structure diagrams for models

Click on buttons in the column headed 'File name stem' to view each model

Energies are in Hartree units.
gen means Ahlrichs svp basis set on all atoms except iodine, for which 3-21G* was used)
 

Compound	Diastereomer	Level	Energy	File name stem
α-P4S3(SCHMeCH2I)I	R(1a)	RHF/3-21G*	-16831.4472098
		MPW1PW91/gen	-16856.4086801
α-P4S3(SCHMeCH2I)I	S(1a)	RHF/3-21G*	-16831.4469889
		MPW1PW91/gen	-16856.4085997
α-P4S3(SCHMeCH2I)2	R(1a)R	RHF/3-21G*	-17343.5668708
		MPW1PW91/gen	-17372.3200013
α-P4S3(SCHMeCH2I)2	S(1a)R	RHF/3-21G*	-17343.5666548
		MPW1PW91/gen	-17372.3198027
α-P4S3(SCHMeCH2I)2	S(1a)S	RHF/3-21G*	-17343.5664426
		MPW1PW91/gen	-17372.3197446
α-P4S3(SCHMeCH2I)(SCH2CHIMe)	R(1a)R	RHF/3-21G*	-17343.5659056
		MPW1PW91/gen	-17372.3208254
α-P4S3(SCHMeCH2I)(SCH2CHIMe)	S(1a)R	RHF/3-21G*	-17343.5656895
		MPW1PW91/gen	-17372.3207278
α-P4S3(SCHMeCH2I)(SCH2CHIMe)	R(1a)S	RHF/3-21G*	-17343.5639309
		MPW1PW91/gen	-17372.3203704
α-P4S3(SCHMeCH2I)(SCH2CHIMe)	S(1a)S	RHF/3-21G*	-17343.5637185
		MPW1PW91/gen	-17372.3203193
α-P4S3(SCH2CHIMe)2	R(1a)R	RHF/3-21G*	-17343.5649420
		MPW1PW91/gen	-17372.3216533
α-P4S3(SCH2CHIMe)2	S(1a)R	RHF/3-21G*	-17343.5629716
		MPW1PW91/gen	-17372.3212582
α-P4S3(SCH2CHIMe)2	S(1a)S	RHF/3-21G*	-17343.5609961
		MPW1PW91/gen	-17372.3209111