DFT study of ferroelectric properties of the copolymers: Poly(vinylideneflouride-trifluoroethylene) and poly(vinylidene fluoride-chlorotrifluoroethylene)

E. Ortiz; A. Cuán; C. Badillo; C. M. Cortés-Romero; Q. Wang; L. Noreña

doi:10.1002/qua.22674

DFT study of ferroelectric properties of the copolymers: Poly(vinylideneflouride-trifluoroethylene) and poly(vinylidene fluoride-chlorotrifluoroethylene)

E. Ortiz, A. Cuán, C. Badillo, C. M. Cortés-Romero, Q. Wang, L. Noreña

Research output: Contribution to journal › Article › peer-review

6 Scopus citations

Abstract

A theoretical study of poly(vinylidene flouride-trifluoroethylene) and poly(vinylidene fluoride-chlorotrifluoroethylene, is presented. By density functional theory calculations, some of the properties of these materials have been obtained. Among such properties, the dipolar moment and the energies associated to the structural changes. The B3LYP functional and 6311+G(d,p) bases set were used with Gaussian program. Calculations associated to different conformations were carried out to get insight about the involved phase changes. The energetic, charges, and dipole moment were calculated. The conformations, namely, I = T_p, II = TG_a, and III = TG_p, where T means trans and G means gauche, for the two polymers aforementioned were compared with the poly(vinilydene fluoride) studies previously obtained.

Original language	English (US)
Pages (from-to)	2411-2417
Number of pages	7
Journal	International Journal of Quantum Chemistry
Volume	110
Issue number	13
DOIs	https://doi.org/10.1002/qua.22674
State	Published - Nov 5 2010

All Science Journal Classification (ASJC) codes

Atomic and Molecular Physics, and Optics
Condensed Matter Physics
Physical and Theoretical Chemistry

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title = "DFT study of ferroelectric properties of the copolymers: Poly(vinylideneflouride-trifluoroethylene) and poly(vinylidene fluoride-chlorotrifluoroethylene)",

abstract = "A theoretical study of poly(vinylidene flouride-trifluoroethylene) and poly(vinylidene fluoride-chlorotrifluoroethylene, is presented. By density functional theory calculations, some of the properties of these materials have been obtained. Among such properties, the dipolar moment and the energies associated to the structural changes. The B3LYP functional and 6311+G(d,p) bases set were used with Gaussian program. Calculations associated to different conformations were carried out to get insight about the involved phase changes. The energetic, charges, and dipole moment were calculated. The conformations, namely, I = Tp, II = TGa, and III = TGp, where T means trans and G means gauche, for the two polymers aforementioned were compared with the poly(vinilydene fluoride) studies previously obtained.",

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T1 - DFT study of ferroelectric properties of the copolymers

T2 - Poly(vinylideneflouride-trifluoroethylene) and poly(vinylidene fluoride-chlorotrifluoroethylene)

AU - Ortiz, E.

AU - Cuán, A.

AU - Badillo, C.

AU - Cortés-Romero, C. M.

AU - Wang, Q.

AU - Noreña, L.

PY - 2010/11/5

Y1 - 2010/11/5

N2 - A theoretical study of poly(vinylidene flouride-trifluoroethylene) and poly(vinylidene fluoride-chlorotrifluoroethylene, is presented. By density functional theory calculations, some of the properties of these materials have been obtained. Among such properties, the dipolar moment and the energies associated to the structural changes. The B3LYP functional and 6311+G(d,p) bases set were used with Gaussian program. Calculations associated to different conformations were carried out to get insight about the involved phase changes. The energetic, charges, and dipole moment were calculated. The conformations, namely, I = Tp, II = TGa, and III = TGp, where T means trans and G means gauche, for the two polymers aforementioned were compared with the poly(vinilydene fluoride) studies previously obtained.

AB - A theoretical study of poly(vinylidene flouride-trifluoroethylene) and poly(vinylidene fluoride-chlorotrifluoroethylene, is presented. By density functional theory calculations, some of the properties of these materials have been obtained. Among such properties, the dipolar moment and the energies associated to the structural changes. The B3LYP functional and 6311+G(d,p) bases set were used with Gaussian program. Calculations associated to different conformations were carried out to get insight about the involved phase changes. The energetic, charges, and dipole moment were calculated. The conformations, namely, I = Tp, II = TGa, and III = TGp, where T means trans and G means gauche, for the two polymers aforementioned were compared with the poly(vinilydene fluoride) studies previously obtained.

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DFT study of ferroelectric properties of the copolymers: Poly(vinylideneflouride-trifluoroethylene) and poly(vinylidene fluoride-chlorotrifluoroethylene)

Abstract

All Science Journal Classification (ASJC) codes

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