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• W2316447302 endingPage "596" @default.
• W2316447302 startingPage "584" @default.
• W2316447302 abstract "The geometrical and electronic structures of a series of six monosilacyclobutane and 1,3-disilacyclobutane radical cations were systematically studied using ab initio and density functional theories. It was shown that all six radical cations possess an asymmetrically distorted structure in their ground electronic states. In the asymmetrically distorted C 1 structure of monosilacyclobutane cations, one Si–C bond was elongated and the other was shortened. For the disilacyclobutane cations, two ring bonds were elongated and the other two contracted. The asymmetrical distortion was enhanced by exocyclic methyl substitutions and weakened by endocyclic Si substitution. The unpaired electron was localized mainly in the elongated σ(Si–C) ring bond(s) in all six cations. Studies of the excited electronic states of the cations provided strong support that the asymmetrical distortion in the four-membered-ring cations originates from the second-order Jahn–Teller effect. It was found that the puckered ring structures in the monosilacyclobutane molecules were maintained upon ionization, whereas 1,3-disilacyclobutane cations changed to a planar ring structure. Examination of the potential energy surfaces of all six cations showed that the Si–C ring bond elongation is the main contributor to the significant difference in the geometry change between monosilacyclobutane and disilacyclobutane species upon ionization." @default.
• W2316447302 created "2016-06-24" @default.
• W2316447302 creator A5043140687 @default.
• W2316447302 creator A5067397325 @default.
• W2316447302 date "2012-07-01" @default.
• W2316447302 modified "2023-09-27" @default.
• W2316447302 title "Asymmetrically distorted structures of monosilacyclobutane and disilacyclobutane radical cations studied by ab initio and density functional theories" @default.
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• W2316447302 doi "https://doi.org/10.1139/v2012-035" @default.
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