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• W2077669898 abstract "Burford and co-workers recently (2007) investigated the synthesis, structure, and pseudorotation of a family of cyclotetraphosphinophosphonium ions comprehensively. We now report theoretical computations through the CCSD(T) level to study the conformations of the parent model rings, P5H6(+) and P5Me6(+). The all-trans conformations on the full pseudorotational cycle for the cyclotetraphosphinophosphonium cation (P5H6(+)) and for its methyl-substituted derivative (P5Me6(+)) were located systematically on their potential energy surfaces. The potential energy for the pseudorotational circuit of P5H6(+) is smooth and monotonic with only one minimum ((3)T4) and one maximum ((4)T3), but the analogous P5Me6(+) circuit has two minima. The P5H6(+) and P5Me6(+) potential surfaces appear to be qualitatively very different from that for the well investigated tetrahydrofuran. Since the (3)T4 form of P5H6(+)avoids unfavorable eclipsing PH-PH and lone pair-lone pair interactions, it is the global minimum among all possible P5H6(+) configurations and conformations." @default.
• W2077669898 created "2016-06-24" @default.
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• W2077669898 date "2008-06-25" @default.
• W2077669898 modified "2023-10-18" @default.
• W2077669898 title "Potential Energy Surfaces for All-<i>trans</i> P₅H₆⁺ and P₅Me₆⁺ May Be Less Complicated than Anticipated" @default.
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• W2077669898 doi "https://doi.org/10.1021/ja800177p" @default.
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• W2077669898 hasPublicationYear "2008" @default.
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