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Akira Imamura and Yuriko Aoki Electronic structures and molecular structures of polyynes International Journal of Quantum Chemistry 113

Version of Record online: 26 JUN 2012 | DOI: 10.1002/qua.24244

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Polyynes have two types of π systems which are perpendicular to each other and compete to form double bonds. Different types of symmetric and antisymmetric combinations between neighboring π orbitals in these molecules cause different bond alternations, depending on the length of the carbon chain and type of end group. sp2 carbon atoms in both end groups yield equi-bond structures, leading to small HOMO–LUMO gaps.

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