Ab initio structures of exo,exo- and endo,exo-alpha-P 4 Se 3 (CN) 2,
and of exo,exo-alpha-P 4 Se 3 (CN) I

B.W. Tattershall *, E.L. Sandham
J.Chem.Soc., Dalton Trans., 2001, 1834-1840

Rotatable 3D molecular structure diagrams for exo,exo-α-P₄Se₃(CN)₂, endo,exo-α-P₄Se₃(CN)₂ and exo,exo-α-P₄Se₃(CN)I

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Compound	Structure		RHF/3-21G*	MPW1PW91/SVP
exo,exo-α-P4Se3(CN)2
endo,exo-α-P4Se3(CN)2
exo,exo-α-P4Se3(CN)I			Even at this level, differences between 31P or 77Se NMR shieldings are predicted remarkably well.

For tables of bond lengths, angles, etc. , see the Royal Society of Chemistry Electronic Supplementary Information for this paper