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Search results for: p-xylylene
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Molecular dynamics simulation of polymerization of p-xylylene
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The electronic structure of p-xylylene and its reactivity with vinyl molecules
PublicationThe 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)....
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Theoretical Study of Polymerization Mechanism of p-Xylylene Based Polymers
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Theoretical study of polymerization mechanism of p-xylylene based polymers
PublicationObliczenia kwantowe mechanizmu polimeryzacji parylenów, opartych o cząsteczki p-ksylilenów. Praca zawiera wyniki szczegółowych obliczeń wszystkich etapów polimeryzacji, wnioski dotyczące znalezionych stanów kwantowych i energetyki poszczególnych etapów procesu.
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Co-crystal formation between 2-amino-4,6-dimethylpyrimidine and new p-xylylene-bis(thioacetic) acid
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Polymerization of chloro-p-xylylenes, quantum-chemical study
PublicationThe p-xylylene monomers of parylene N, C and D have similar high polymerization reactivity. For effective copolymerization processes this fact is basically a draw- back and for instance the copolymerization with styrene doesn't go at all (Corley et al. J Pol Sc 13(68):137156, 1954). Substitution of terminal hydrogen atoms by chlorine atoms reduces reactivity dramatically. 7,7,8,8-tetrachloro-p- xylylene and 2,5,7,7,8,8-hexachloro-p-xylylene...
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Molecular dynamics simulations of the growth of poly (chloro-para-xylylene) films.
PublicationParylene C, poly(chloro-para-xylylene) is the most widely used member of the parylene family due to its excellent chemical and physical properties. In this work we analyzed the formation of the parylene C film using molecular mechanics and molecular dynamics methods. A five unit chain is necessary to create a stable hydrophobic cluster and to adhere to a covered surface. Two scenarios were deemed to take place. The obtained results...
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Functional Thin Films Resulting from Parylene-Vinyl Copolymerization
PublicationW publikacji zawarto wyniki obliczeń kwantowych i kinetycznych dotyczących struktury 1-szo rzędowej kopolimerów uzyskiwanych w czasie CVD parylenu na cieczach.