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Stable silicon‐centered localized singlet 1,3‐diradicals XSi(GeY 2 ) 2 SiX: theoretical predictions
Author(s) -
Wang Yong,
Ma Jing,
Inagaki Satoshi
Publication year - 2007
Publication title -
journal of physical organic chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.325
H-Index - 66
eISSN - 1099-1395
pISSN - 0894-3230
DOI - 10.1002/poc.1221
Subject(s) - chemistry , singlet state , complete active space , density functional theory , silicon , radical , crystallography , computational chemistry , gas phase , atomic physics , excited state , physics , organic chemistry , basis set
Some localized singlet 1,3‐σ‐diradicals, XSi(GeY 2 ) 2 SiX, (X = H, CH 3 , SiH 3 , C(CH 3 ) 3 , NH 2 for X = F; Y = H, CH 3 , OH, NH 2 , SiH 3 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 SiGe bonds in the four‐membered rings. Copyright © 2007 John Wiley & Sons, Ltd.