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• W2171657603 abstract "The static and dynamic electronic (hyper)polarizabilities of the equilibrium conformations of 2,2′-bithiophene ( anti-gauche and syn-gauche ) were computed in the gas phase. The calculations were carried out using Hartree-Fock (HF), Møller-Plesset second-order perturbation theory (MP2), and density functional theory methods. The properties were evaluated for the second harmonic generation (SHG), and electrooptical Pockels effect (EOPE) nonlinear optical processes at the typical <mml:math xmlns:mml=http://www.w3.org/1998/Math/MathML id=M1><mml:mi>λ</mml:mi><mml:mo>=</mml:mo><mml:mn>1064</mml:mn></mml:math> nm of the Nd:YAG laser. The anti-gauche form characterized by the <mml:math xmlns:mml=http://www.w3.org/1998/Math/MathML id=M2><mml:mtext>S–</mml:mtext><mml:msub><mml:mrow><mml:mtext>C</mml:mtext></mml:mrow><mml:mrow><mml:mtext>2</mml:mtext></mml:mrow></mml:msub><mml:mtext>–</mml:mtext><mml:msub><mml:mrow><mml:mtext>C</mml:mtext></mml:mrow><mml:mrow><mml:msup><mml:mrow><mml:mtext>2</mml:mtext></mml:mrow><mml:mrow><mml:mi>′</mml:mi></mml:mrow></mml:msup></mml:mrow></mml:msub><mml:mtext>–S</mml:mtext></mml:math> dihedral angle of 137° (MP2/6-311G**) is the global minimum on the potential energy surface, whereas the syn-gauche rotamer ( <mml:math xmlns:mml=http://www.w3.org/1998/Math/MathML id=M3><mml:mtext>S–</mml:mtext><mml:msub><mml:mrow><mml:mtext>C</mml:mtext></mml:mrow><mml:mrow><mml:mtext>2</mml:mtext></mml:mrow></mml:msub><mml:mtext>–</mml:mtext><mml:msub><mml:mrow><mml:mtext>C</mml:mtext></mml:mrow><mml:mrow><mml:msup><mml:mrow><mml:mtext>2</mml:mtext></mml:mrow><mml:mrow><mml:mi>′</mml:mi></mml:mrow></mml:msup></mml:mrow></mml:msub><mml:mtext>–S</mml:mtext></mml:math> = 48°, MP2/6-311G**) lies ca. 0.5 kcal/mol above the anti-gauche form. The structural properties of the gauche structures are rather similar to each other. The MP2 electron correlation effects are dramatic for the first-order hyperpolarizabilities of the 2,2′-bithiophenes, decreasing the HF values by ca. a factor of three. When passing from the anti-gauche to the syn-gauche conformer, the static and frequency-dependent first-order hyperpolarizabilities increase by ca. a factor of two. Differently, the electronic polarizabilities and second-order hyperpolarizabilities of these rotamers are rather close to each other. The syn-gauche structure could be discriminated from the anti-gauche one through its much more intense SHG and EOPE signals." @default.
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• W2171657603 date "2013-12-16" @default.
• W2171657603 modified "2023-09-26" @default.
• W2171657603 title "Second Harmonic Generation, Electrooptical Pockels Effect, and Static First-Order Hyperpolarizabilities of 2,2′-Bithiophene Conformers: An HF, MP2, and DFT Theoretical Investigation" @default.
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• W2171657603 doi "https://doi.org/10.1155/2013/394697" @default.
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