Repozytorium publikacji - Politechnika Gdańska

The electronic states of p-xylylene molecule were described at the multi-configurational CASSCF/MRMP2 level of theory. The closed-shell singlet state representing the quinoidal p-xylylene molecule was pre-dicted to be the ground electronic state whereas the triplet (benzoidal) and the singlet open-shell states were found to be much higher in energy (by 159 and 423 kJ/mol, respectively, as found at the CASSCF(8,8)/6-31+G(d) level). The reactions of p-xylylene with variously substituted vinyl molecules (i.e., CH2=CH2, CH2=CHCl, CH2=CHCN, CH2=CHNO2, CH2=CHCF3, CH2=CHC6H5, CH2=CHCOOC6F5, andCH2=C(CN)2) were investigated with the DFT (using the B3LYP and MPW1 K functionals) and MP2 methods using the 6-31++G(d,p) basis set and the activation barriers in the 33­113 kJ/mol range were predicted. Since some of the activation barriers found are smaller than the energy required to initialize the parylene polymerization (63 kJ/mol) the reactions of the p-xylylene with vinyl molecules is postu-lated to be competitive with the polymerization process.

Autorzy

• dr hab. Maciej Bobrowski link otwiera się w nowej karcie ,
• prof. dr hab. Piotr Skurski link otwiera się w nowej karcie ,
• dr Sylwia Freza link otwiera się w nowej karcie