Abstract The changes in the structural, electronic, vibrational and photonic properties of N,N′-Dioctyl-3,4,9,10-perylenedicarboximide (PTCDI-C8) one-dimensional nanostucture have been investigated using experimental and theoretical techniques. The semi-empirical relations have been proposed for the calculation of the refractive index n from its measured and calculated energy gap E g data. FT-IR and FT-Raman spectra characteristics and structural, spectroscopic and electronic properties such as HOMO-LUMO energies, harmonic frequencies, Mullkien atomic charges, dipole moments, radial distribution functions (RDFs) and coordination number of binary interactions were recorded with the aid of density functional theory (DFT) based on optimized structure for gas phase and different solvent environments. Moreover, ultraviolet-visible (UV–vis) spectral analysis and energy gaps has been carried out using experimental techniques and time-dependent (TD) DFT calculations. The results herein obtained reveal that PTCDI-C8 material is suitable for sensitivity applications due to its appropriate optoelectronic paramaters.

中文翻译：

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PTCDI-C8有机纳米结构的光子、光谱特性和电子结构

摘要 使用实验和理论技术研究了 N,N'-Dioctyl-3,4,9,10-苝二甲酰亚胺 (PTCDI-C8) 一维纳米结构的结构、电子、振动和光子特性的变化。已经提出了半经验关系，用于根据其测量和计算的能隙 E g 数据计算折射率 n。FT-IR 和 FT-Raman 光谱特征以及结构、光谱和电子特性，如 HOMO-LUMO 能量、谐波频率、穆尔金原子电荷、偶极矩、径向分布函数 (RDF) 和二元相互作用的配位数在辅助下记录密度泛函理论 (DFT) 基于气相和不同溶剂环境的优化结构。而且，已经使用实验技术和时间相关 (TD) DFT 计算进行了紫外-可见 (UV-vis) 光谱分析和能隙。此处获得的结果表明，PTCDI-C8 材料由于其合适的光电参数而适用于灵敏度应用。