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α-Tetraphosphorus Trichalcogenide Diamides and Imides containing both Sulfur and Selenium

Bruce W. Tattershall, Kathryn E. Holmes, Catherine Tweedy and Gina C. Valks
Z. Anorg. Allg. Chem. 2008, 634, 1703-1710

Rotatable 3D molecular structure diagrams for α-P₄S₂Se(μ-NPrⁱ) 1,  exo,exo-α-P₄S_nSe_3-nI₂ 2 and exo,exo-α-P₄S_nSe_3-n(NHPrⁱ)₂ 2

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

Energies are in Hartree units.
 

Compound	Rotamer		Level	Energy	File name stem
α-P4S2Sea(μ-NPri)	1		MPW1PW91/svp	-4735.9223304
α-P4S2Seb(μ-NPri)	1		MPW1PW91/svp	-4735.9217648
α-P4S2Seb(μ-NPri)	2		MPW1PW91/svp	-4735.9216742
exo,exo-α-P4S2SeaI2			MPW1PW91/LanL2D(d)	-78.5970121
exo,exo-α-P4S2SebI2			MPW1PW91/LanL2D(d)	-78.5984956
exo,exo-α-P4SaSe2I2			MPW1PW91/LanL2D(d)	-77.7175967
exo,exo-α-P4SdSe2I2			MPW1PW91/LanL2D(d)	-77.7164795
exo,exo-α-P4S3(NHPri)2	1		MPW1PW91/svp	-2906.9069520
exo,exo-α-P4S3(NHPri)2	2		MPW1PW91/svp	-2906.9027635
exo,exo-α-P4S3(NHPri)2	3		MPW1PW91/svp	-2906.9048413
exo,exo-α-P4S3(NHPri)2	4		MPW1PW91/svp	-2906.9027776
exo,exo-α-P4S3(NHPri)2	5		MPW1PW91/svp	-2906.9030221
exo,exo-α-P4S2Sea(NHPri)2	1		MPW1PW91/svp	-4910.2706916
exo,exo-α-P4S2Sea(NHPri)2	2		MPW1PW91/svp	-4910.2665227
exo,exo-α-P4S2Sea(NHPri)2	3		MPW1PW91/svp	-4910.2679239
exo,exo-α-P4S2Seb(NHPri)2	1		MPW1PW91/svp	-4910.2708993
exo,exo-α-P4S2Seb(NHPri)2	2		MPW1PW91/svp	-4910.2667834
exo,exo-α-P4S2Seb(NHPri)2	3		MPW1PW91/svp	-4910.2690183
exo,exo-α-P4S2Seb(NHPri)2	6		MPW1PW91/svp	-4910.2690292
exo,exo-α-P4SaSe2(NHPri)2	1		MPW1PW91/svp	-6913.6348190
exo,exo-α-P4SaSe2(NHPri)2	2		MPW1PW91/svp	-6913.6306221
exo,exo-α-P4SaSe2(NHPri)2	3		MPW1PW91/svp	-6913.6330782
exo,exo-α-P4SdSe2(NHPri)2	1		MPW1PW91/svp	-6913.6349225
exo,exo-α-P4SdSe2(NHPri)2	2		MPW1PW91/svp	-6913.6308722
exo,exo-α-P4SdSe2(NHPri)2	3		MPW1PW91/svp	-6913.6323513
exo,exo-α-P4SdSe2(NHPri)2	6		MPW1PW91/svp	-6913.6323672
exo,exo-α-P4Se3(NHPri)2	1		MPW1PW91/svp	-8916.9991885