The structure and aromaticity of lithium azaphospholide complexes

T. Veszprémi, J. Mátrai, J. Heinicke, M. K. Kindermann

Research output: Contribution to journalArticle

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Abstract

The structure and aromaticity of lithium-1,3-azaphospholide molecules have been investigated by ab initio methods using HF and MP2/6-311++G(2d,p) levels of theory. Twelve stable isomers have been found on the potential energy surface. The most important factor of stability is the coordination of phosphorus: molecules 1-5 containing σ23-phosphorus (type I) are considerably more stable than the σ23-derivatives 6-12 (type II). The most stable isomer is the lithium η5-complex 1. Isomers containing divalent carbon atoms are the least stable derivatives. Three different aspects of the aromaticity have been studied, the molecular geometry, the Bird and the NICS indices. Although 3H-azaphosphole is not aromatic, complex formation enhances the aromaticity and most of the corresponding type II Li-complexes are highly aromatic (8-10,12). No correlation can be found between the position of lithium, the aromaticity and the stability of the molecules.

Original languageEnglish
Pages (from-to)189-195
Number of pages7
JournalJournal of Molecular Structure: THEOCHEM
Volume538
DOIs
Publication statusPublished - Mar 30 2001

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Lithium
Isomers
isomers
lithium
Phosphorus
Molecules
phosphorus
Derivatives
molecules
Potential energy surfaces
birds
Birds
Carbon
potential energy
Atoms
Geometry
carbon
geometry
atoms

Keywords

  • Ab initio methods
  • Aromaticity
  • Lithium azaphospholide complexes

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Computational Theory and Mathematics
  • Atomic and Molecular Physics, and Optics

Cite this

The structure and aromaticity of lithium azaphospholide complexes. / Veszprémi, T.; Mátrai, J.; Heinicke, J.; Kindermann, M. K.

In: Journal of Molecular Structure: THEOCHEM, Vol. 538, 30.03.2001, p. 189-195.

Research output: Contribution to journalArticle

Veszprémi, T. ; Mátrai, J. ; Heinicke, J. ; Kindermann, M. K. / The structure and aromaticity of lithium azaphospholide complexes. In: Journal of Molecular Structure: THEOCHEM. 2001 ; Vol. 538. pp. 189-195.
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