Ligand geometries and excited states of allene
- 1 January 1973
- journal article
- research article
- Published by Royal Society of Chemistry (RSC) in Journal of the Chemical Society, Faraday Transactions 2: Molecular and Chemical Physics
- Vol. 69, 798-803
- https://doi.org/10.1039/f29736900798
Abstract
The distorted geometries of allene found by X-ray diffraction in various transition-metal complexes are used for the excited states of this molecule in a CNDO calculation of transition energies, following a reasoning recently proposed by McWeeny, Mason and Towl. The good agreement between the allene u.-v. spectrum and the calculated values of the transition energies and the comparison with the results of a standard CNDO-CI calculation suggest that the method proposed in the present paper may be applied also to similar cases, where experimentally determined geometries can be attributed to the excited states of molecules.Keywords
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