Theoretical Study on the Static (Hyper)Polarizabilities of α-t-Bu-ω-CN-Poly(methylphenyl)silane | Zendy

Jing Li | Zendy; Liang Peng | Zendy; Feng Long Gu | Zendy

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Theoretical Study on the Static (Hyper)Polarizabilities of α-t-Bu-ω-CN-Poly(methylphenyl)silane

Author(s) -

Jing Li,

Liang Peng,

Feng Long Gu

Publication year - 2013

Publication title -

advances in physical chemistry

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 0.269

H-Index - 17

eISSN - 1687-7993

pISSN - 1687-7985

DOI - 10.1155/2013/905910

Subject(s) - hyperpolarizability , polysilane , polyacetylene , silane , conjugated system , chemistry , basis set , polymer , polymer chemistry , chain (unit) , materials science , nonlinear optical , computational chemistry , nonlinear system , physics , organic chemistry , quantum mechanics , density functional theory

The static linear and nonlinear optical properties of the σ-conjugated polymer α-t-Bu-ω-CN-poly(methylphenyl)silane (PMS) are studied at the Coupled-Perturbed Hartree-Fock (CPHF) level with 6-31+G(d) basis set. The calculated results reveal that the static first hyperpolarizabilities of this system increase with the main chain length and have a good agreement with experiments. The (hyper)polarizabilities per unit cell have been extrapolated to infinite chain limit and a comparison is made to those of polysilane and polyacetylene (PA). Besides, other structural properties depending on the σ-conjugated Si–Si skeleton length are investigated as well. Electron correlation effect is estimated and it turns out that the MP2 static first hyperpolarizability is about times larger than the corresponding CPHF value for the polymer with

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