Electronic structure and aromaticity of 1,3-azaphosphole and 1,3-azarsole

T. Veszprémi, L. Nyulászi, József Réffy, Joachim Heinicke

Research output: Contribution to journalArticle

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Abstract

Three different aspects of the aromaticity have been studied for 1,3-azaphospholes and azarsoles, namely the molecular geometry, the bond separation reactions, and the UV photoelectron spectra. Ab initio molecular orbital theory has been used to calculate the geometrical and electronic structure of the molecules. Comparing the two possible tautomeric forms, the 1H derivatives (type I) have planar structures while the 3H derivatives (type II) show a puckered structure. The C-P or C-As bond lengths in the type I molecules are definitely shorter and the aromatic stabilization energies calculated from the bond separation reactions are larger than in type II molecules. Within each type I or type II molecules no characteristic difference in the aromaticity could be found. The band structure of the photoelectron spectra of type I molecules is similar to that of pyrrole, and the respective aromatic bands could be recognized.

Original languageEnglish
Pages (from-to)623-626
Number of pages4
JournalJournal of Physical Chemistry
Volume96
Issue number2
Publication statusPublished - 1992

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Electronic structure
electronic structure
Molecules
molecules
Photoelectrons
photoelectrons
Derivatives
Pyrroles
planar structures
Bond length
Molecular orbitals
pyrroles
Band structure
molecular orbitals
Stabilization
stabilization
Geometry
geometry
energy

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry

Cite this

Electronic structure and aromaticity of 1,3-azaphosphole and 1,3-azarsole. / Veszprémi, T.; Nyulászi, L.; Réffy, József; Heinicke, Joachim.

In: Journal of Physical Chemistry, Vol. 96, No. 2, 1992, p. 623-626.

Research output: Contribution to journalArticle

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