29-Sep-2021 News Simple exploration of 118864-75-8

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Oxidation of P4S3 with ICN gives exo,exo- and endo,exo-beta-P4S3I2, -beta-P4S3(CN)2, and -beta-P4S3I(CN) as initial products. Ab initio GIAO calculations of NMR shieldings at the RHF/3-21G* level are sufficient to assign the spectrum of endo,exo-beta-P4S3(CN)2 and to confirm the identity of the observed endo,exo-beta-P4S3I(CN), which has iodine rather than cyanide in the hindered endo position. Reaction of enantiomerically pure (S)-1-phenyltetrahydroisoquinoline with exo,exo-beta-P4S3I2 gives an exo,exo-diamide in which the Cs symmetry of the beta-P4S3 cage is lost. The two amido groups, planar at nitrogen, are each capable of two orientations, giving four P-N bond rotamers at 183 K. The 31P NMR spectra of three of these have been fitted, and assigned to particular rotamers by ab initio shielding calculations.

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Reference:
Tetrahydroisoquinoline – Wikipedia,
1,2,3,4-Tetrahydroisoquinoline | C9H11N – PubChem