2-(2'-羟苯基)苯并噻唑氨基衍生物吸收与发射光谱的含时密度泛函研究
TD-DFT Study on the Properties of Absorption and Emission Spectra of the Amino Derivatives of 2- (2'-Hydroxyphenyl) Benzothiazole
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摘要: 在量子化学B3LYP/6-31+G*和CIS/6-31+G*水平下分别优化了间位和对位2-(2'-羟苯基)苯并噻唑氨基取代衍生物(4-AHBT和5-AHBT)基态和第一单重激发态所有可能的稳定构型,利用含时密度泛函理论(TDDFT)的B3LYP和PBE1PBE泛函,计算了4-AHBT和5-AHBT各异构体在溶剂中的吸收与发射光谱.理论研究表明,两个泛函给出的计算结果相一致.4-AHBT的最强吸收来自于具有ππ*跃迁特征的局域激发S_1态,而次强吸收源于具有同样特征的电荷转移S_2态;5-AHBT则正好相反.4-AHBT和5-AHBT发射双荧光:长波区荧光来源于酮式构型的发射,短波区的荧光发射则可能由4种醇式异构体共同产生.Abstract: In this work, the geometries of the ground and the first excited states of the meta amino derivatives (4-AHBT) and the para amino derivatives (5-AHBT) of 2-(2'-hydroxyphenyl)benzothiazole are optimized using quantum chemical calculations. The absorption and emission spectra of the isomers of 4-AHBT and 5-AHBT in solvents are calculated by means of the time-dependent density functional theory (TDDFT) with B3LYP and PBE1PBE functionals. Theoretical investigations indicate that the results from both functionals are consistent. The intense absorption of 4AHBT is from the local excitation S_1 state with ππ * transition and its hypo-absorption is from the charge transfer S_2 state with the same transition; but the intense absorption of 5AHBT is contrary to that of 4AHBT. 4-AHBT (5-AHBT) shows dual fluorescence characteristics: the long wavelength fluorescence emission is from the keto tautomer, while the short wavelength emission is produced by the four enol isomers.
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