| Abstract
| - The nonplanarity found in metallabenzene complexes has been investigated theoretically via density functional theory (DFT) calculations. How the various electronic and steric factors interplay has been discussed.
- The nonplanarity found in metallabenzene complexes has been investigated theoretically via densityfunctional theory (DFT) calculations. A metallabenzene has four occupied π molecular orbitals (8 πelectrons) instead of three that benzene has. Our electronic structure analyses show that the extra occupiedπ molecular orbital, which is the highest occupied molecular orbital (HOMO) in many metallabenzenes,has antibonding interactions between the metal center and the metal-bonded ring-carbon atoms, providingthe electronic driving force toward nonplanarity. Calculations indicate that the electronic driving forcetoward nonplanarity, however, is relatively small. Therefore, other factors such as steric effects also playimportant roles in determining the planarity of these metallabenzene complexes. In this paper, how thevarious electronic and steric factors interplay has been discussed.
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