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Molecular design of organic nonlinear optics: dipole moment, polarizability and hyperpolarizabilities of thiadiazole oligomers investigated by density functional theory methods

机译：有机非线性光学分子设计：偶极矩，噻二唑低聚物的偶极矩，极化性和高分子化，密度函数理论方法研究

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Several potentially conducting polymers, optically nonlinear polymers, and biomaterials contain heterocyclic structures. Reduction of the energy band gap of a conjugated polymer is a topic of considerable interest due to the possible elimination of doping in the preparation of highly conductive polymers. Control of the energy gap value of a polymer by molecular design could modify its optical, electronic and optoelectronic properties. Thiadiazoles and their derivatives are the structural basis of some of these polymeric materials. The results of the calculation of the HOMO-LUMO gap, the dipole moment and polarizability of thiadiazole oligomers in vacuo and in the presence of solvents are reported. The calculations are based on density functional theory using a specially tailored model chemistry. The potential utility of these materials for the development of chemical sensors is discussed.

机译：几种潜在的导电聚合物，光学非线性聚合物和生物材料含有杂环结构。减少共轭聚合物的能带隙是由于在制备高导电聚合物中可能消除掺杂而具有相当兴趣的题目。通过分子设计控制聚合物的能隙值可以改变其光学，电子和光电性能。噻二唑和他们的衍生物是这些聚合物材料的结构基础。据报道，据报道了HOMO-LUMO间隙的计算结果，真空和在溶剂存在下的噻二唑寡体的偶极聚合物的偶极矩和极化性。计算基于密度泛函理论，使用特殊的模型化学。讨论了这些材料用于开发化学传感器的潜在效用。

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《Conference on linear and nonlinear optics of organic materials》|2002年||共10页
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作者
Alfredo Marquez-Lucero; Norma Flores-Holguin; Daniel Glossman-Mitnik;
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正文语种
中图分类有机物和无机物的各种光化学反应;
关键词
thiadiazole oligomers; density functional theory; molecular structure; nonlinear optical properties;

机译：噻二唑低聚物;密度函数理论;分子结构;非线性光学性质;

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1. Molecular Design for Organic Nonlinear Optics: Polarizability and Hyperpolarizabilities of Furan Homologues Investigated by Ab Initio Molecular Orbital Method [J] . Kenji Kamada, Minoru Ueda, Hidemi Nagao, The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory . 2000,第20期

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2. Ab Initio and Density Functional Theory Calculations of the Dipole Polarizability and the Second Dipole Hyperpolarizability of Benzene [J] . Humberto Soscun, Javier Hernandez, Ramon Escobar, International Journal of Quantum Chemistry . 2002,第2期

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3. CALCULATION OF MOLECULAR GEOMETRIES, RELATIVE CONFORMATIONAL ENERGIES, DIPOLE MOMENTS, AND MOLECULAR ELECTROSTATIC POTENTIAL FITTED CHARGES OF SMALL ORGANIC MOLECULES OF BIOCHEMICAL INTEREST BY DENSITY FUNCTIONAL THEORY [Review] [J] . Stamant A., Kollman PA., Cornell WD. Journal of Computational Chemistry: Organic, Inorganic, Physical, Biological . 1995,第12期

机译：用密度泛函理论计算生物化学小有机分子的分子几何形状，相对构象能量，偶极矩和静电电位拟合电荷[综述]
4. Molecular design of organic nonlinear optics: dipole moment, polarizability and hyperpolarizabilities of thiadiazole oligomers investigated by density functional theory methods [C] . Alfredo Marquez-Lucero, Norma Flores-Holguin, Daniel Glossman-Mitnik Conference on Linear and Nonlinear Optics of Organic Materials II; Jul 9-11, 2002; Seattle, Washington, USA . 2002

机译：有机非线性光学的分子设计：用密度泛函理论方法研究噻二唑低聚物的偶极矩，极化率和超极化率
5. Ab initio calculation of dipole polarizabilities for nonlinear optics applications. [D] . Yih, Peter Chien-Nan. 1995

机译：从头开始计算非线性光学应用的偶极子极化率。
6. Machine learning for the prediction of molecular dipole moments obtained by density functional theory [O] . Florbela Pereira, João Aires-de-Sousa 2018

机译：机器学习用于预测由密度泛函理论获得的分子偶极矩
7. Assessment of Conventional Density Functional Schemes for Computing the Polarizabilities and Hyperpolarizabilities of Conjugated Oligomers: An Ab Initio Investigation of Polyacetylene Chains [O] . Champagne, B., Perpète, E.A., van Gisbergen, S.J.A., 1999

机译：计算共轭低聚物的极化率和超极化率的常规密度功能方案的评估：聚乙炔链的从头开始研究

Molecular design of organic nonlinear optics: dipole moment, polarizability and hyperpolarizabilities of thiadiazole oligomers investigated by density functional theory methods

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