DFT study on triplet ground state silylenes revisited: The quest for the triplet silylene must go on

摘要

A DFT study on triplet ground state silylenes was reinvestigated using more precise calculation methods without an effective core potential approximation than that used in a previous study. Despite both the results of the former theoretical prediction and the recent finding of the triplet character of tri-tert-butylsilyl-(triisopropylsilyl)silylene, (t-Bu)(3)Si-Si-Si(i-Pr)(3), only bis(tri-tert-butylsilyl)silylene, (t-Bu3Si)(2)Si, is calculated to have a triplet ground state. [References: 18]