Quantum chemical investigation of the Disperse Orange 3 molecule cis-trans isomerization through linear transition state and design of molecular machines

Arvydas Tamulis; Jelena Tamuliene; Mindaugas L. Balevicius; Jean-Michel Nunzi

doi:10.1117/12.406467

15 December 2000 Quantum chemical investigation of the Disperse Orange 3 molecule cis-trans isomerization through linear transition state and design of molecular machines

Arvydas Tamulis, Jelena Tamuliene, Mindaugas L. Balevicius, Jean-Michel Nunzi

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Proceedings Volume 4087, Applications of Photonic Technology 4; (2000) https://doi.org/10.1117/12.406467
Event: 2000 International Conference on Application of Photonic Technology (ICAPT 2000), 2000, Quebec City, Canada

Abstract

The quantum chemical investigations of the Disperse Orange 3 (D03) molecule isomerization through linear transition state has been assumed and investigated when -N=N- bond broken in the first excited state was not obtained. The one- and many electron energy diagrams have been drawn. It is shown that crossing between active one electron-state takes place. The many-electron diagram indicates that crossing between the closed shell state and the lowest open shell state is present.

Citation Download Citation

Arvydas Tamulis, Jelena Tamuliene, Mindaugas L. Balevicius, and Jean-Michel Nunzi "Quantum chemical investigation of the Disperse Orange 3 molecule cis-trans isomerization through linear transition state and design of molecular machines", Proc. SPIE 4087, Applications of Photonic Technology 4, (15 December 2000); https://doi.org/10.1117/12.406467

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