Naslov
Theoretical Study of the Ring-Opening Reactions of Spiropyrans

Autori
Kovaček, Damir ; Mintas, Mladen ; Lončar-Tomašković, Linda ; Mannschreck, Albrecht

Vrsta, podvrsta i kategorija rada
Sažeci sa skupova, sažetak, znanstveni

Izvornik
The Thirteenth Dubrovnik International Cource & Conference on the Interferences among Mathematics, Chemistry and Computer Sciences (MATH/CHEM/COMP '98) / Vikić-Topić, Dražen ; Živković, Tomislav - Dubrovnik, 1998

Skup
The Thirteenth Dubrovnik International Cource & Conference on the Interferences among Mathematics, Chemistry and Computer Sciences (MATH/CHEM/COMP '98), 23. 06. 1998. - 28. 06. 1998., Dubrovnik, Croatia.

Mjesto i datum
Dubrovnik, Hrvatska, 23.06.1998. - 28.06.1998

Vrsta sudjelovanja
Poster

Vrsta recenzije
Međunarodna recenzija

Ključne riječi
-

Sažetak
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.

Izvorni jezik
Engleski

Znanstvena područja
Kemija

Napomena
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