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首页> 外文期刊>Computational Chemistry >Electronic Absorption Spectra and Third-Order Nonlinear Optical Property of Dinaphtho[2,3-b:2’,3’-d]Thiophene-5,7,12,13- Tetraone (DNTTRA) and Its Phenyldiazenyl Derivatives: DFT Calculations
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Electronic Absorption Spectra and Third-Order Nonlinear Optical Property of Dinaphtho[2,3-b:2’,3’-d]Thiophene-5,7,12,13- Tetraone (DNTTRA) and Its Phenyldiazenyl Derivatives: DFT Calculations

机译：Dinaphtho的电子吸收光谱和三阶非线性光学性能[2,3-B：2'，3'-D]噻吩-5,7,12,113-四酮（DNTTRA）及其苯基二亚苯基衍生物：DFT计算

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Third-order nonlinear optical (NLO) materials have broad application prospects in high-density data storage, optical computer, modern laser technology, and other high-tech industries. The structures and frequencies of Dinaphtho[2,3-b:2’,3’-d]thiophene-5,7,12,13-tetraone (DNTTRA) and its 36 derivatives containing azobenzene were calculated by using density functional theory B3LYP and M06-2X methods at 6-311++g(d, p) level, respectively. Besides, the atomic charges of natural bond orbitals (NBO) were analyzed. The frontier orbitals and electron absorption spectra of A-G5 molecule were calculated by TD-DFT (TD-B3LYP/6-311++g(d, p) and TD-M06-2X/6-311++g(d, p)). The NLO properties were calculated by effective finite field FF method and self-compiled program. The results show that 36 molecules of these six series are D-π-A-π-D structures. The third-order NLO coefficients γ (second-order hyperpolarizability) of the D series molecules are the largest among the six series, reaching 10~(7) atomic units (10~( - 33) esu) of order of magnitude, showing good third-order NLO properties. Last, the third-order NLO properties of the azobenzene ring can be improved by introducing strong electron donor groups (e.g. -N(CH_(3))_(2) or -NHCH_(3)) in the azobenzene ring, so that the third-order NLO materials with good performance can be obtained.
机译：三阶非线性光学（NLO）材料在高密度数据存储，光学计算机，现代激光技术和其他高科技产业中具有广泛的应用前景。通过使用密度官能理论B3LYP和通过密度函数理论计算，计算Dinaphtho [2,3-B：2'，3'-D]噻吩-5,7,12,13-四酮（DNTTRA）及其36个含有偶氮衍生物的衍生物的结构和频率M06-2X分别为6-311 ++ g（d，p）水平。此外，分析了天然键轨道（NBO）的原子指控。通过TD-DFT（TD-B3LYP / 6-311 ++ G（D，P）和TD-M06-2X / 6-311 ++ G（D， p））。通过有效的有限场FF方法和自编译程序计算NLO属性。结果表明，这六个系列的36个分子是D-π-A-π-D结构。 D系列分子的三阶NLO系数γ（二阶超极化性）是六系列中最大的，达到10〜（7）原子单位（10〜（ - 33）ESU），效果三阶NLO属性。最后，通过引入亚唑片环中的强电子给体基团（例如-N（CH_（3））_（2）或-NHCH_（3）），可以提高偶氮苯环的三阶NLO性质，使得可以获得具有良好性能的三阶NLO材料。

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