Quantum mechanical computations at DFT level were carried out on the processes involved in the thermal reaction SP¡ME, where SP is the nitro-substituted spirobenzopyran (1',3'-dihydro-1',3',3'-trimethyl-6-nitro-spiro[2H-1-benzopyran-2,2'- [2H]indole]) in the closed form and ME is the corresponding open form. A detailed theoretical description of the overall reaction is reported along with the thermodynamic parameters for all intermediates and transition states. The obtained activation energy value is in agreement with the available experimental data in solution.
Theoretical study of spiropyran-merocyanine thermal isomerization.
2004
Abstract
Quantum mechanical computations at DFT level were carried out on the processes involved in the thermal reaction SP¡ME, where SP is the nitro-substituted spirobenzopyran (1',3'-dihydro-1',3',3'-trimethyl-6-nitro-spiro[2H-1-benzopyran-2,2'- [2H]indole]) in the closed form and ME is the corresponding open form. A detailed theoretical description of the overall reaction is reported along with the thermodynamic parameters for all intermediates and transition states. The obtained activation energy value is in agreement with the available experimental data in solution.File in questo prodotto:
Non ci sono file associati a questo prodotto.
I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.
