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|Title:||On factors influencing the geometry of hypericin and its tautomers|
|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.|
|Appears in Collections:||IJC-A Vol.37A(10) [October 1998]|
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