Khadem Sadigh Mahsa, Sayyar Z, Shamkhali A N, Teimuri-Mofrad R, Rahimpour K
Department of Laser and Optics Engineering, University of Bonab, Bonab, Iran.
Department of Chemical Engineering, University of Bonab, Bonab, Iran.
Sci Rep. 2024 Nov 4;14(1):26559. doi: 10.1038/s41598-024-78194-9.
Molecular spectroscopic and nonlinear features can indicate positive changes by solvent molecules. In this work, DFT and spectroscopic techniques were used to study the polarity effects of different solvent environments. Polarity-based models were used for studying solvent induced interactions on the optical features of new groups of biomolecules. Despite the significant contribution of general effects on the molecular absorption spectra, there is considerable competition between general and specific environmental effects on the molecular emission properties. Under this condition, strong hydrogen bonds tend to increase molecular nonlinear responses. The same results were observed for the low order (first and second order) nonlinearity of biomolecules. Therefore, the studies on the environment effects on the biomolecules' first order nonlinearity can give valuable information about higher-order optical responses. Moreover, 1-Indanone compounds with high nonlinearity can be considered as an effective element in designing optical devices.
分子光谱和非线性特性可以表明溶剂分子带来的积极变化。在这项工作中，采用密度泛函理论（DFT）和光谱技术来研究不同溶剂环境的极性效应。基于极性的模型被用于研究溶剂诱导的对新的生物分子基团光学特性的相互作用。尽管一般效应在分子吸收光谱中有着显著贡献，但在分子发射特性方面，一般环境效应和特定环境效应之间存在相当大的竞争。在这种情况下，强氢键倾向于增加分子的非线性响应。生物分子的低阶（一阶和二阶）非线性也观察到了相同的结果。因此，对生物分子一阶非线性的环境效应研究可以提供有关高阶光学响应的有价值信息。此外，具有高非线性的1-茚酮化合物可被视为设计光学器件的有效元素。
