Ab initio MP2/aug’-cc-pVTZ calculations have been performed to examine the oxidation of P(III) to P(V) in reactions involving FCl and Cl₂ as the oxidizing agents of PH₂X molecules, for X = F, Cl, H, NC, and CN. Stable P(III) binary complexes and P(V) molecules, and the transition states which connect these minima exist on all (PH₂X + ClF) and (PH₂X + Cl₂) potential surfaces. Profiles of binding energies, ³¹P chemical shieldings, and EOM-CCSD spin-spin coupling constants J(P-Cl) on these surfaces exhibit similar patterns, with minimum values for transition structures.

中文翻译：

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ClF和Cl ₂与PH ₂ X的反应：P（III）氧化为P（V）

从头开始进行了MP2 / aug'-cc-pVTZ计算，以检查涉及FCl和Cl ₂作为PH ₂ X分子氧化剂的反应中P（III）氧化为P（V）的情况，对于X = F， Cl，H，NC和CN。稳定的P（III）二元配合物和P（V）分子，以及连接这些极小值的过渡态存在于所有（PH ₂ X + ClF）和（PH ₂ X + Cl ₂）势能表面上。这些表面上的结合能，³¹ P化学屏蔽和EOM-CCSD自旋-自旋耦合常数J（P-Cl）的分布图显示出相似的图案，其中过渡结构的最小值。