Second Hyperpolarizabilities(gamma)of Bisimidazole and Bistriazole Benzenes:Diradical Character,Charged State,and Spin State Dependences

Masayoshi Nakano; Ryohei Kishi; Nozomi Nakagawa; Suguru Ohta; Hideaki Takahashi

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Second Hyperpolarizabilities(gamma)of Bisimidazole and Bistriazole Benzenes:Diradical Character,Charged State,and Spin State Dependences

机译：联硝唑和双三唑苯的第二超极化率（γ）：双自由基性，带电态和自旋态依赖性

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The second hyperpolarizabilities of bisimidazole-and bistriazole-benzene compounds have been calculated at different levels of approximation to unravel the effects of diradical character as well as of charge and spin multiplicity.The largest second hyperpolarizabilities are associated with intermediate diradical character,provided positive charging does not compensate for this effect.For the neutral diradical bisimidazole compound,the singlet diradical species possesses a second hyperpolarizability two to three times larger than the corresponding triplet,demonstrating the possibility of spin state control of the third-order NLO responses for diradical species.

机译：联咪唑和双三唑-苯化合物的第二超极化率已在不同的近似水平上进行了计算，以揭示双自由基性以及电荷和自旋多重性的影响。最大的第二超极化性与中间双自由基性有关，只要带正电荷对于中性双自由基双咪唑化合物，单峰双自由基物种具有第二超极化能力，其两倍于相应的三重态两倍，这证明了对双自由基物种进行三阶NLO反应自旋态控制的可能性。

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《The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory》 |2006年第12期|共6页
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Masayoshi Nakano; Ryohei Kishi; Nozomi Nakagawa; Suguru Ohta; Hideaki Takahashi;
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1. Second Hyperpolarizabilities(gamma)of Bisimidazole and Bistriazole Benzenes:Diradical Character,Charged State,and Spin State Dependences [J] . Masayoshi Nakano, Ryohei Kishi, Nozomi Nakagawa, The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory . 2006,第12期

机译：联硝唑和双三唑苯的第二超极化率（γ）：双自由基性，带电态和自旋态依赖性
2. Second hyperpolarizabilities (gamma) of open-shell singlet one-dimensional systems: Intersite interaction effects on the average diradical character and size dependences of gamma [J] . Nakano M, Takebe A, Kishi R, Chemical Physics Letters . 2006,第4a6期

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3. Approximate Spin-Projected Density-Based Romberg Differentiation Procedure to Evaluate the Second-Hyperpolarizability of p-Quinodimethane and Twisted Ethylene and Their Diradical Character Dependence [J] . de Wergifosse Marc The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory . 2016,第17期

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4. Approximate Spin Projected Spin-Unrestricted Density Functional Theory Method: Application to Diradical Character Dependences of Second Hyperpolarizabilities [C] . Masayoshi Nakano, Takuya Minami, Hitoshi Fukui, International Conference of Computational Methods in Sciences and Engineering . 2015

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Second Hyperpolarizabilities(gamma)of Bisimidazole and Bistriazole Benzenes:Diradical Character,Charged State,and Spin State Dependences

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