6533b861fe1ef96bd12c4528
RESEARCH PRODUCT
Theoretical study of spiropyran-merocyanine thermal isomerization.
Grazia CottoneGianfranco La MannaRosina Notosubject
Indole testSpiropyranGeneral Physics and AstronomyActivation energyTransition statechemistry.chemical_compoundphotoreceptor ab initio calculations free energychemistryComputational chemistryThermalMerocyaninePhysical and Theoretical ChemistryQuantumIsomerizationdescription
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.
| year | journal | country | edition | language |
|---|---|---|---|---|
| 2004-04-01 |