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- W1527769289 abstract "Infrared spectroscopy in combination with liquid xenon (LXe) or liquid nitrogen (LN2), which are totally transparent in the frequency region used, was shown be able to detect complexes of CO and N2 with permethylsilicocene. But the nature of the bonding of carbon monoxide and nitrogen to silicocene was unknown. In this paper it is shown by ab initio calculations that an equilibrium between species of η5- and η1-bonded cyclopentadienyl rings is the first step before CO or N2 forms an adduct with the bis(monohapto)silicocene by releasing a few kcal/mole of adduct enthalpy: [graphics] In further investigations it was possible to show that n-butyl lithium is also able to complex carbon monoxide. On warming to −30°C the CO molecule inserts into the lithium-carbon bond in contrast to the silicocene case and even this pentoyl lithium intermediate decomposes at −20°C: [mathtype] For the organyllithium case a better model for ab initio calculations is introduced, since tetrameric methyllithium serves as a substitute for (LiH)4. With this progress a more accurate determination of geometries and energies of the reaction with carbon monoxide is available. From these new ab initio data a discussion about the bonding properties of RLi–CO and R2Si–CO is deduced. Finally it is studied whether the intramolecular solvated (HLiCO)4 and (LiCOH)4 are able to dissociate to their corresponding dimers. Moreover, studies on a relative high level of theory demonstrate that both processes are highly endothermic and will not be detected in solution, when the CO to Li ratio rises to 1:1." @default.
- W1527769289 created "2016-06-24" @default.
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- W1527769289 date "1997-12-11" @default.
- W1527769289 modified "2023-09-23" @default.
- W1527769289 title "The Main Group Carbonyls RLi–CO and R2Si–CO: An Ab Initio Study" @default.
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- W1527769289 doi "https://doi.org/10.1002/9783527619900.ch12" @default.
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