Computational Exploration of 2-Fluoro-4-Nitrotoluene as a Multifunctional Electron-Accepting Chromophore for Photovoltaic, Nonlinear Optical, and pharmacokinetic Assesment: A DFT, TD-DFT, ADME, and SCAPS-1D Investigation
本研究采用结合了 DFT、TD-DFT、SCAPS-1D 和 ADME 分析的综合计算框架,旨在证明 2-氟-4-硝基甲苯是一种具有光伏、非线性光学和药代动力学潜在应用前景的有前途的多功能电子受体生色团。