【摘要】 采用密度泛函、含时密度泛函和单激发组态相互作用(CIS)方法研究了苯并咪唑苯并异喹啉酮(1)及其衍生物的电子结构特性和光谱性质,并用极化连续模型考虑了溶剂的影响.结果表明,化合物1及其衍生物的吸收和荧光发射过程的电子垂直跃迁是由于分子内的电荷迁移.化合物1中取代基的位置及给吸电子能力影响其HOMO-LUMO能隙和电荷迁移量.在分子中引入吸电子和给电子取代基,均使最大吸收波长和最大荧光发射波长红移,计算的结果与实验结果吻合得较好.更多还原

【Abstract】 Theoretical investigations were performed to explore the electronic structure and optical properties of the benzimidazo [2,1-a] benz [de] isoquinolinone(1) and its derivatives using DFT,TD-DFT,and CIS methods.The effect of solvents was considered using the Polarized Continuum Mode(PCM).The results have indicated that the vertical electronic transitions of absorption and emission in compound 1 and its derivatives are due to the intramolecular charge transfer(ICT).The energy gaps,quantities of charge transfer,and thermal stabilities were affected by the position and electron-donating and accepting capability of the substituents.A bathochromic shift exists on both absorption and fluorescence spectra of the electron-donating and electron-withdrawing substituted derivative compared with 1.Our results show an excellent agreement with the available experimental results.sss更多还原