Abstract
Structural features of some naphthocyclobutenes and naphtho(b)cyclobutadiene are studied by semiempirical andab-initio procedures. It is found that Mills-Nixon (MN) effect is operative in all investigated molecules. Naphtho(b)cyclobutadiene exhibits the strongest MN type of deformation as anticipated. The calculated CC bond distances are in good accordance with available experimental data. They are rationalized by changes in hybridization parameters and π-bond orders. The rehybridization usually prevails in determining extent of the MN-deformation.
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