engleski

Theoretical Study of the Ring-Opening Reactions of Spiropyrans

Quantum chemistry calculations have been used to study the ring-opening reactions of spiropyrans (Fig.1.). the minimum energy reaction path for the ring-opening reaction has been evaluated with Hartree-Fock calculations using the 6-31G* basis set. It is known from the literature that this reaction follows a two step mechanism, where the first step is the cleavage of the C_(spyro)-O bond. Second step is a rotation about a single bond to form one of the open-ring conformers. The enantiomeroc ground states (M and P) and conformations of possible transition states for interconversion of enantiomers (Fig.1.) were calculated by Hartree-Fock optimization which were corrected by Mřller-Plesset second-order perturbation theory.

-

NEPOTPUN BIBLIOGRAFSKI ZAPIS!!