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A planar pentacoordinate sulfur atom
Palash J Thakuria1, Kangkan Sarmah1, Siddharth K Purkayastha1
1Advanced Computational Chemistry Centre, Cotton University, Panbazar, Guwahati, Assam, 781001, India. ankurkantiguha@gmail.com.
Abstract:
Planar pentacoordinate sulfur atoms (ppS) are rare, with only one example experimentally verified to date. Herein, we report a planar pentacoordinate sulfur atom (ppS) as the global minimum [Mg5S6]2- cluster. Despite dianionic nature, it is stable towards spontaneous electron detachment making it a suitable candidate for experimental detection. The global minimum of this cluster features perfect D5h symmetry. Detailed electronic structure calculations reveal the presence of significant covalency in the Mg-S bonds.
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