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• W2013140243 endingPage "1242" @default.
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• W2013140243 abstract "The cation [Si,C,O]+ has been generated by 1) the electron ionisation (EI) of tetramethoxysilane and 2) chemical ionisation (CI) of a mixture of silane and carbon monoxide. Collisional activation (CA) experiments performed for mass-selected [Si,C,O]+, generated by using both methods, indicate that the structure is not inserted OSiC+; however, a definitive structural assignment as Si+-CO, Si+-OC or some cyclic variant is impossible based on these results alone. Neutralisation-reionisation (+NR+) experiments for EI-generated [Si,C,O]+ reveal a small peak corresponding to SiC+, but no detectable SiO+ signal, and thus establishes the existence of the Si+-CO isomer. CCSD(T)//B3LYP calculations employing a triple-zeta basis set have been used to explore the doublet and quartet potential-energy surfaces of the cation, as well as some important neutral states. The results suggest that both Si+-CO and Si+-OC isomers are feasible; however, the global minimum is 2Π SiCO+. Isomeric 2Π SiOC+ is 12.1 kcal mol−1 less stable than 2Π SiCO+, and all quartet isomers are much higher in energy. The corresponding neutrals Si-CO and Si-OC are also feasible, but the lowest energy Si-OC isomer (3A″) is bound by only 1.5 kcal mol−1. We attribute most, if not all, of the recovery signal in the +NR+ experiment to SiCO+ survivor ions. The nature of the bonding in the lowest energy isomers of Si+-(CO,OC) is interpreted with the aid of natural bond order analyses, and the ground state bonding of SiCO+ is discussed in relation to classical analogues such as metal carbonyls and ketenes." @default.
• W2013140243 created "2016-06-24" @default.
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• W2013140243 date "2000-04-03" @default.
• W2013140243 modified "2023-10-02" @default.
• W2013140243 title "A Mass Spectrometry Study of XCO⁺, X=Si, Ge: Is SiCO⁺ a Main Group Carbonyl? Comments on the Bonding in Ground State SiCO and the [Si,C,O]⁺ Potential Energy Surface" @default.
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• W2013140243 doi "https://doi.org/10.1002/(sici)1521-3765(20000403)6:7<1236::aid-chem1236>3.0.co;2-3" @default.
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