Computational and Theoretical Chemistry
Computational and Theoretical Chemistry
5 years ago

Molecular structural and electrical properties of trans-1,3,3,3-tetrafluoropropene and 2,3,3,3-tetrafluoropropene under external electric fields

Molecular structural and electrical properties of trans-1,3,3,3-tetrafluoropropene and 2,3,3,3-tetrafluoropropene under external electric fields
Based on density functional theory, the structural parameters and electrical properties between trans-1,3,3,3-tetrafluoropropene and 2,3,3,3-tetrafluoropropene were investigated and analysed under external electric fields. The variation of molecular energy, HOMO-LUMO energy gap, electronic polarizability, electric dipole moment, as well as ionization energy was slightly different when the electric field strength increased from −0.025 to 0.030a.u. (1a.u.=27.2116eV). In particular, trans-1,3,3,3-tetrafluoropropene was more likely to be affected by external electric field, and each property of 2,3,3,3-tetrafluoropropene illustrated ever-more moderate variation. Furthermore, tetrafluoropropene isomers exhibit a lower relative electric strength than SF6, and their variation were mainly influenced by the size and direction of the external electric field, in consequence of that the variation trend of relative electric strength can be approximate estimated through the calculation of molecular ionization energy.

Publisher URL: www.sciencedirect.com/science

DOI: S2210271X17304152

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