Quantum chemical investigation of disperse orange 3 molecule cis-trans isomerization through linear transition state and design of molecular machines

摘要

The quantum chemical investigations of the Disperse Orange 3(DO3) 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.