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• W2016126091 abstract "The structural and energetic properties of a series of alkyllithium clusters (methyl, ethyl, n, iso-propyl, n, sec, tert-butyl) have been studied using density functional theory. Geometries and binding energies have been determined using the B3LYP functional and a polarised double zeta basis set. Geometries are found in good agreement with the available experimental data when the corresponding crystals are built from non-interacting clusters. The polyhedral hexameric clusters appear to be the most stable structures except for tert-butyllithium for which the polyhedral tetramer is favored. This behaviour is related to the high steric hindrance in the tert-butyllithium hexamers and the apolar character of their Li–alkyl bonds." @default.
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• W2016126091 date "2003-08-01" @default.
• W2016126091 modified "2023-10-16" @default.
• W2016126091 title "Theoretical study of a series of alkyllithium clusters" @default.
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• W2016126091 doi "https://doi.org/10.1016/s0166-1280(03)00133-7" @default.
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