Stable silicon‐centered localized singlet 1,3‐diradicals XSi(GeY2)2SiX: theoretical predictions |
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| Authors: | Yong Wang Jing Ma Satoshi Inagaki |
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| Institution: | 1. Key Laboratory of Mesoscopic Chemistry of MOE, Institute of Theoretical and Computational Chemistry, School of Chemistry and Chemical Engineering, Nanjing University, Nanjing 210093, People's Republic of China;2. Key Laboratory of Mesoscopic Chemistry of MOE, Institute of Theoretical and Computational Chemistry, School of Chemistry and Chemical Engineering, Nanjing University, Nanjing 210093, People's Republic of ChinaKey Laboratory of Mesoscopic Chemistry of MOE, Institute of Theoretical and Computational Chemistry, School of Chemistry and Chemical Engineering, Nanjing University, Nanjing 210093, People's Republic of China.===;3. Faculty of Engineering, Department of Chemistry, Gifu University, 1‐1 Yanagido, Gifu 501‐1193, Japan |
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| Abstract: | Some localized singlet 1,3‐σ‐diradicals, XSi(GeY2)2SiX, (X = H, CH3, SiH3, C(CH3)3, NH2 for X = F; Y = H, CH3, OH, NH2, SiH3 for X = H) are theoretically designed by the orbital phase theory, the density functional theory (DFT) calculations , the second order Møller–Plesset perturbation theory (MP2), and the complete active space self‐consistent field (CASSCF) methods. The silicon‐centered singlet diradicals are more stable than the lowest triplets and than the bicylic σ‐bonded isomers if the isomers exist. The most stable singlet diradicals are not the π‐type diradicals, but the σ‐type diradicals where the radicals interact with each other through the Si? Ge bonds in the four‐membered rings. Copyright © 2007 John Wiley & Sons, Ltd. |
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| Keywords: | 1 3‐diradicals theoretical calculations |
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