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MOLECULAR-ORBITAL BOND INDEX (MOBI) CALCULATIONS ON SELECTED ORGANO-LITHIUM AND LITHIUM ATE SPECIES - EVIDENCE FOR LI=H-C 3-CENTER INTERACTIONS

BARR, D and SNAITH, R and Mulvey, Robert and PERKINS, P G (1988) MOLECULAR-ORBITAL BOND INDEX (MOBI) CALCULATIONS ON SELECTED ORGANO-LITHIUM AND LITHIUM ATE SPECIES - EVIDENCE FOR LI=H-C 3-CENTER INTERACTIONS. Polyhedron, 7 (21). pp. 2119-2128. ISSN 0277-5387

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Abstract

Molecular Orbital Bond Index (MOBI) calculations have been carried out on selected organolithium tetramers and hexamers, and on certain lithium 'ates, all of which had previously been shown to exhibit short Li ⋯ HC contacts in their solid-state structures. Species so examined comprised (MeLi)4, (EtLi)4 and their “dimerized” forms (to mimic the further association of these tetramers in the crystal), (Me2CHLi)6 and (H3SiCH2Li)6, [as models for (c-C6H11Li)6 and (Me3SiCH2Li)6, respectively], and (LiAlEt4)n and (LiBMe4)n, with n = 1,2. The calculational results indicate that the short Li ⋯ HC distances observed reflect genuine three-centre interactions between lithium centres and CH bonds: thus, summed Li ⋯ H bond indices (measures of the electron density between the nuclei concerned) contribute significantly (44 → 14%) to the total lithium valency, and concomitant weakening of the indices of involved CH bonds (0.80–0.90; cf. indices of distant CH bonds, ca 0.95) is observed.

Item type: Article
ID code: 37535
Keywords: organolithium , lithium'ate species , organolithium tetramers , tetramers, Physical and theoretical chemistry, Materials Chemistry, Physical and Theoretical Chemistry, Inorganic Chemistry
Subjects: Science > Chemistry > Physical and theoretical chemistry
Department: Faculty of Science > Pure and Applied Chemistry
Related URLs:
    Depositing user: Pure Administrator
    Date Deposited: 09 Feb 2012 15:43
    Last modified: 05 Sep 2014 15:05
    URI: http://strathprints.strath.ac.uk/id/eprint/37535

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