Short communication, Note

Theoretical Study of Triafulvene, Fulvene, Heptafulvene, and Their 0- and N-Heteroanalogs

A. Sabljić ; »Ruder Boškovic« Institute, P.!J.B . 1016, 41001 Zagreb, Croatia, Yugoslavia
N. Trinajstić ; »Ruder Boškovic« Institute, P.!J.B . 1016, 41001 Zagreb, Croatia, Yugoslavia

Abstract

The geometry, electronic structure, and the aromatic stability of
triafulvene, fulvene, heptafulvene, and their 0- and N-heteroanalogs
have been investigated by t;he PPP-CI MO method. Energy
minimization with respect to bond lengths has been carried out in
order to find the optimal geometry of the studied compounds.
Aromatic stability predictions are based on the topological resqnance
energy, TRE, approach. Theoretical results are in very good agreement
with experimental measurements.

Keywords

Hrčak ID:

195949

URI

https://hrcak.srce.hr/195949

Publication date:

22.12.1978.

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