DFT calculations reveal that a reported molybdenum hydride complex has an unprecedented geometry with the molybdenum in the base of trigonal pyramid defined by three thiolate ligands with a phosphine ligand on the apex and a hydride capping a PS₂ face. This complex reacts with methanol to produce a sulfido complex by a new reaction: the protonation of an ipso carbon of a thiolate ligand by coordinated methanol.

中文翻译：

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封端的三角锥氢化钼配合物和异常温和的硫碳键裂解反应

DFT计算表明，报道的氢化钼配合物具有前所未有的几何形状，钼在三棱锥的底部由三个硫醇盐配体定义，顶点处有膦配体，氢化物覆盖了PS ₂面。此用甲醇络合物反应以产生由新的反应复合物的硫代：一个的质子化本位通过协调甲醇硫醇盐配位体的碳。