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On the Ground State Multiplicity of Amino-substituted Cyclopentadienyl Cations

Ronald Beust ; University of Leipzig, Institute of Physical and Theoretical Chemistry Augustusplatz 10-11, D-04109 Leipzig, Germany
Anna Schleitzer ; University of Leipzig, Institute of Physical and Theoretical Chemistry Augustusplatz 10-11, D-04109 Leipzig, Germany
Henryk Vogel ; University of Leipzig, Institute of Physical and Theoretical Chemistry Augustusplatz 10-11, D-04109 Leipzig, Germany
Nikolai Tyutyulkov ; University of Sofia, Faculty of Chemistry, BG-1126 Sofia, Bulgaria
Fritz Dietz ; University of Leipzig, Institute of Physical and Theoretical Chemistry Augustusplatz 10-11, D-04109 Leipzig, Germany

Sažetak

It has been investigated by means of ab initio quantum chemical methods (optimizations on SCF level followed by single point CISD calculations; optimizations on CASSCF level), how the singlet-triplet splitting of the mono-, 1,3-di- and 1,2,4-triaminocy- clopentadienyl cation depends on the out-of-plane angle between the substituent(s) and the antiaromatic ring fragment. It has been found that all these molecules are ground state singlets in their planar equilibrium geometries. However, singlet and triplet states are nearly degenerate, if the substituent(s) is/are rotated out of the ring plane by 90°. The impact of this finding for the search for molecules with a stable high spin ground state, which may serve as building blocks for polymers with magnetic ordering, is discussed.

Ključne riječi

Hrčak ID:

135646

URI

https://hrcak.srce.hr/135646

Datum izdavanja:

1.9.1997.

Posjeta: 1.280 *