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Syntheses and Theoretical and Mechanistic Aspects of 1-Thia-24- and 1-Thia-34-disphosphole Formed from CS2 and tBuCP and Crystal and Molecular Structure of the First 1-Thia-34-disphosphole Complex: cis-[\{PtCl2(PEt3)\}2(P2SC2tBu2)]
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posted on 2023-06-08, 00:32 authored by Sarah E D'Arbeloff-Wilson, Peter B Hitchcock, Steffen Krill, John F Nixon, Laszlo Nyulászi, Manfred RegitzThe reaction of tBuCP with CS2 (or its ylide type complexes such as R3PCS2 (R = Et, Ph, cyclohexyl), (C5H10N)2CCS2, or (C4H8NO)2CCS2) gives a mixture of 3,5-di-tert-butyl-1-thia-2,4-diphosphole and 2,5-di-tert-butyl-1-thia-3,4-diphosphole, which were characterized by NMR spectroscopy. The latter was also characterized by the single-crystal X-ray structure determination of its bis(platinum(II)) complex [(PtCl2PEt3)2(µ-P2SC2tBu2)]. This is the first structural characterization of a 1-thia-3,4-diphosphole ring. The mechanism of these reactions was explored by B3LYP/6-311+G** level quantum chemical calculations. The reaction pathway involves a phosphadithiolediylcarbene and its diphosphatetrathiafulvalene dimer as intermediates. Several other possible reaction pathways were ruled out.
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- Published
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Journal of the American Chemical SocietyISSN
0002-7863Publisher
American Chemical SocietyVolume
122Page range
4557 - 4562ISBN
0002-7863Department affiliated with
- Chemistry Publications
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- Yes
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2012-02-06Usage metrics
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