On the Ground State Multiplicity of Donor-Substituted Cyclopentadienyl Cations

It is shown that amino-substituted cyclopentadienyl cations (CPC) and benz-annelated amino CPCs might form a triplet ground state at torsion of the amino group out of the plane of the anti-aromatic CPC ring.

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Bibliographische Detailangaben
Veröffentlicht in:	Molecular crystals and liquid crystals science and technology. Section A, Molecular crystals and liquid crystals Molecular crystals and liquid crystals, 1997-10, Vol.306 (1), p.133-140
Hauptverfasser:	Beust, Ronald, Schleitzer, Anna, Dietz, Fritz, Tyutyulkov, Nikolai
Format:	Artikel
Sprache:	eng
Schlagworte:	Ab initio calculations Atomic and molecular physics Calculations and mathematical techniques in atomic and molecular physics (excluding electron correlation calculations) Corrections to electronic structure Electron correlation calculations for atoms and molecules Electron-correlation calculations for polyatomic molecules Electronic structure of atoms, molecules and their ions: theory Exact sciences and technology Physics
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Beschreibung
Zusammenfassung:	It is shown that amino-substituted cyclopentadienyl cations (CPC) and benz-annelated amino CPCs might form a triplet ground state at torsion of the amino group out of the plane of the anti-aromatic CPC ring.
ISSN:	1058-725X
DOI:	10.1080/10587259708044559