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Abstract
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.
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Details
- Category:
- Articles
- Type:
- artykuł w czasopiśmie wyróżnionym w JCR
- Published in:
-
CHEMICAL PHYSICS
no. 382,
pages 20 - 26,
ISSN: 0301-0104 - Language:
- English
- Publication year:
- 2011
- Bibliographic description:
- Bobrowski M., Skurski P., Freza S.: The electronic structure of p-xylylene and its reactivity with vinyl molecules// CHEMICAL PHYSICS. -Vol. 382, nr. Iss. 1-3 (2011), s.20-26
- DOI:
- Digital Object Identifier (open in new tab) 10.1016/j.chemphys.2011.02.003
- Verified by:
- Gdańsk University of Technology
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