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.

Ligand geometries and excited states of allene / A. Albinati, F. Maraschini, M. Zocchi. - In: JOURNAL OF THE CHEMICAL SOCIETY. FARADAY TRANSACTIONS II. - ISSN 0300-9238. - 69(1973), pp. 798-803.

Ligand geometries and excited states of allene

A. Albinati;
1973

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.
Settore CHIM/03 - Chimica Generale e Inorganica
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/2434/189238
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