Novel Triplet Ground State Silylenes: H–N = C = Si, CN–N = C = Si, and MeO–N = C = Si at DFT Levels |
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| Authors: | Mohammed Z Kassaee Seyed M Musavi Foad Buazar Mehdi Ghambarian |
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| Institution: | (1) Department of Chemistry, University of Tarbiat Modarres, Tehran, Iran |
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| Abstract: | Summary. DFT calculations predict the existence of three new triplet ground state silylenes: (imino)-methylene]silylene, (cyanoimino)methylene]silylene,
and (methoxyimino)methylene]silylene, with CNSiX formula (X = H, CN, and OMe, respectively). Discrepancies are found between DFT and some ab initio results. |
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| Keywords: | , Triplet silylene, Ab initio, DFT, push-pull effect, |
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