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Compounds containing the sulfur triple bonding have continued to attract chemists’ attention. In this article, with an attempt to predict intrinsically stable species with sulfur-related triple bonding, we report a thorough computational study of two charged systems [B,C,O,S]+ and [B,C,O,S]− at the CCSD(T)/aug-cc-pVTZ//B3LYP/6-311+G(3df,2p)+ZPVE level for singlet and triplet potential energy surfaces,...
While the cyanomethyl radical CH 2 CN has been detected in space and extensively studied, the silicon-analogue [H 2 ,Si,C,N] is still unknown even in laboratory and has never been studied in spite of experimental expectation. Here, we present a detailed theoretical investigation on the doublet [H 2, Si,C,N] potential energy surfaces including 21 minimum isomers and 44 interconversion...
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