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Title: On factors influencing the geometry of hypericin and its tautomers
Authors: Gutman, Ivan
Markovic, Zoran
Marjanovic, Ljiljana
Issue Date: Oct-1998
Publisher: NISCAIR-CSIR, India
Abstract: Hypericin and its tautomers were subject of several recent molecular orbital studies. It has been established that the dominant factor influencing their thermodynamic stability is the cyclic conjugation of the π-electrons. We now go a step further and show that π-electron conjugation determines also many geometric features of the respective molecules. In particular, the carbon-carbon bond lengths are well correlated with the π-electron bond orders of the benzenoid system pertaining to the conjugated domain of the respective tautomer. Pauling bond orders are found to be more suitable than Coulson bond orders.
Page(s): 856-864
ISSN: 0975-0975(Online); 0376-4710(Print)
Appears in Collections:IJC-A Vol.37A(10) [October 1998]

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