1. The chemistry of lithium-modified carbonium cations
- Author
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Jaroslaw J. Szymczak, Szczepan Roszak, Jerzy Leszczynski, and Piotr Skowronski
- Subjects
Crystallography ,Carbonium ion ,Chemistry ,Computational chemistry ,Biophysics ,Interaction energy ,Physical and Theoretical Chemistry ,Condensed Matter Physics ,Molecular Biology ,Dissociation (chemistry) - Abstract
The existence of CH4Li+(H2) n (n = 0–9) and CH4LiHLi+(H2) n (n = 0–13) complexes is predicted. The determined molecular structures are significantly different from their parent carbonium clusters. The formation of clusters is principally based on the consecutive filling of shells governed by Li+ centres. The shell characterized by weaker CH···H2 interactions also exists in the vicinity of the CH4 fragment. The dissociation energies and vibrational properties of selected stretching modes of C–Li and H–H fragments are studied as a function of the occupation of the shells. The existence of well-separated shells in complexes leads to a number of isomers. The nature of the interactions is studied within the varational-perturbational interaction energy decomposition scheme.
- Published
- 2005
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