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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Effects of the 3-and 4-Methoxy and Acetamide Substituents and Solvent Environment on the Electronic Properties of N-Substituted 1,8-Naphthalimide Derivatives
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Effects of the 3-and 4-Methoxy and Acetamide Substituents and Solvent Environment on the Electronic Properties of N-Substituted 1,8-Naphthalimide Derivatives

机译：3-和4-甲氧基和乙酰胺取代基及溶剂环境对N-取代的1,8-萘二甲酰亚胺衍生物电子性能的影响

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摘要

The photophysical properties of polar molecules in solution with an intramolecular charge-transfer effect in the excited state depend strongly on the polarity and proticity of the solvents.UV-visible spectra of 1,8-naphthalimide and some N-substituted derivatives in acetic acid,acetonitrile,dichloromethane,and p-dioxane were carried out.Several molecular cluster geometries formed with N-substituted 1,8-naphfhalimide derivatives and a large set of random positioning of some solvent molecules in their environment were optimized by a semiempirical method.It provided a complete screening of possible solute-solvent configurations and resulted in a multiple minima hypersurface of the supramolecular systems.With such local minima energies,the main thermodynamic association functions were found.They also provided selected cluster geometries for calculations of vertical electronic transitions with a time-dependent density functional theory(TD-DFT),if the lowest energy structures were considered.Calculated vertical electronic transition energies at the TD-DFT level were compared with experimental data.The experimental absorption UV-visible spectra for the six compounds in the four solvents were performed in our laboratory.Moreover,X-ray photoelectron spectroscospy of the 1,8-naphthalimide was carried out in me ICP-CSIC laboratory.Thermodynamic function values show different association energies between each solvent and the molecules,in correlation with the possibility of hydrogen bond formation and the polarity and dielectric constant of the solvents.The 3-and 4-acetamide 1,8-naphthalimide derivatives have the highest conformer number and the most negative Gibbs free association energy values for a determined solvent.This indicates the importance of the entropic factors.
机译：在激发态下具有分子内电荷转移效应的极性分子在溶液中的光物理性质在很大程度上取决于溶剂的极性和质子性.1,8-萘二甲酰亚胺和一些N-取代的衍生物在乙酸中的紫外可见光谱，用半经验方法优化了N-取代的1,8-萘二甲酰亚胺衍生物形成的几个分子簇的几何形状以及环境中一些溶剂分子的大量随机定位，提供了乙腈，二氯甲烷和对二恶烷。完整地筛选了可能的溶质-溶剂构型，并导致了超分子系统的多个极小超表面。利用这种局部极小能量，发现了主要的热力学缔合函数。它们还提供了选定的团簇几何形状，用于计算随时间的垂直电子跃迁依赖密度泛函理论（TD-DFT），如果考虑最低能量结构将计算得到的TD-DFT水平的垂直电子跃迁能与实验数据进行比较。在我们的实验室中对四种溶剂中六种化合物的实验吸收紫外可见光谱进行了分析。此外，X射线光电子能谱分析了1， 8-萘二甲酰亚胺是在ICP-CSIC实验室中进行的。热力学函数值表明每种溶剂与分子之间的缔合能不同，与氢键形成的可能性以及溶剂的极性和介电常数有关.3-和对于确定的溶剂，4-乙酰胺1,8-萘二甲酰亚胺衍生物具有最高的构象数和最大的吉布斯自由缔合能值，这表明熵因素的重要性。

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