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The geometry, energy, internal rotation barrier, vibrational spectra, dipole moments and molecular polarizabilities of poly(vinylidene cyanide-trifluoroethylene) (P(VDCN-TrFE)) of α- and β-chain models were studied with density functional theory at B3PW91/6-31G(d) level. The effects of chain length and the trifluoroethylene (TrFE) content on the copolymer chain stabilities, chain conformations, electric...
The structure, energy, internal rotation, dipole moments and molecular polarizabilities of poly(vinylidene cyanide) (PVDCN) of α- and β-chain models were studied with density functional theory at B3PW91/6-31G(d) level. The effects of chain length on the polymer chain stabilities, chain conformations and electric properties were examined and compared with those of the piezoelectric PVDF in order to...
The internal rotation, geometry, energy, vibrational spectra, dipole moments and molecular mean polarizabilities of poly(vinylidene fluoride–tetrafluoroethylene) (P(VDF–TeFE)) of α- and β-chain models were studied with density functional theory at B3PW91/6-31G(d) level and compared with those of poly(vinylidene fluoride) homopolymer and P(VDF–TrFE) copolymer. The electric properties, chain conformation...
The geometry, energy, internal rotation, vibrational spectra, dipole moments and molecular polarizabilities of poly(vinylidene fluoride-trifluoroethylene) (P(VDF-TrFE)) of α- and β-chain models were studied with density functional theory at B3PW91/6-31G(d) level and compared with those of the poly(vinylidene fluoride) (PVDF) homopolymer. The chain length and the trifluoroethylene (TrFE) concentration...
The internal rotation, geometry, energy, vibrational spectra, dipole moments and molecular polarizabilities of poly(vinylidene fluoride) (PVDF) of α- and β-chain models were studied by density functional theory at B3PW91/6-31G(d) level. The effects of chain lengths and monomer inversion defects on the electric properties and vibrational spectra were examined. The results show that the tgtg′ conformation...
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