Influence of the Rigid Spacer to Macrocyclization of Poly(thialactones): Synthesis and Computational Analysis (CROSBI ID 145018)
Prilog u časopisu | izvorni znanstveni rad | međunarodna recenzija
Podaci o odgovornosti
Vujasinović, Ines ; Mlinarić-Majerski, Kata ; Bertoša, Branimir ; Tomić, Sanja
engleski
Influence of the Rigid Spacer to Macrocyclization of Poly(thialactones): Synthesis and Computational Analysis
Formation of macrocyclic lactones 8-19 by ring-opening condensation of corresponding stannathianes 1-4 with diacyl dichlorides 5-7 was studied experimentally and theoretically. The cyclization reactions afforded mixtures of corresponding monomers (M), dimers (D) and trimers (T). In order to rationalize the influence of type and size of the spacer on the products ratio in the M-D-T mixtures we performed a force field based molecular modeling study. Monte Carlo conformational search was conducted and lowest energy conformations in chloroform were determined. Results of the molecular modeling in combination with the assumed kinetic parameters enabled better understanding of the experimentally obtained composition of the M-D-T-mixtures.
polycyclic compounds ; adamantane ; poly(thialactones) ; macrocyclization
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Podaci o izdanju
22 (5)
2009.
431-437
objavljeno
0894-3230
1099-1395
10.1002/poc.1479