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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >TDDFT Study of the Optical Properties of Cy5 and Its Derivatives
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TDDFT Study of the Optical Properties of Cy5 and Its Derivatives

机译：TDDFT研究Cy5及其衍生物的光学性质

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摘要

Cyanine dyes which show a very strong π-π type electronic absorption have attracted attention as active components for optoelectronic applications. In the present study, the optical properties of Cy5 and Cy5-X (X ) F, Cl, Br, and I) have been theoretically explored by applying the time-dependent density functional theory (TDDFT) method. The geometries of the ground state of the studied models have been fully optimized at the B3LYP/LanL2DZ and B3LYP/SDD levels of theory. Based upon the optimized structures of the ground state, the TDDFT calculations were performed to compute the vertical singlet excitation energies and the absorption spectra of the studied species. Compared with the optical properties of Cy5, halogen ions lower the vertical excitation energies and cause the maximum absorption wavelength to be red-shifted for the Cy5-X derivatives. By employing the polarizable continuum model (PCM) approach for all the gas-phase-optimized structures, the influence of solvent effects on the spectra of Cy5 and Cy5-X was considered in three solvents (ethanol, DMSO, and water). The obtained results suggest that the solvents may lower the excitation energy of Cy5. However, for the Cy5-X species the excitation energies are higher in solvents than in the gas phase.
机译：显示出非常强的π-π型电子吸收性的花青染料作为光电子应用中的活性组分引起了人们的注意。在本研究中，Cy5和Cy5-X（X）F，Cl，Br和I）的光学性质已通过应用时变密度泛函理论（TDDFT）方法进行了理论研究。在B3LYP / LanL2DZ和B3LYP / SDD的理论水平上，已完全优化了所研究模型的基态几何形状。基于基态的优化结构，进行了TDDFT计算，以计算垂直线粒激发能量和所研究物种的吸收光谱。与Cy5的光学性质相比，卤素离子降低了垂直激发能，并导致Cy5-X衍生物的最大吸收波长发生红移。通过对所有气相优化结构采用可极化连续体模型（PCM）方法，在三种溶剂（乙醇，DMSO和水）中考虑了溶剂效应对Cy5和Cy5-X光谱的影响。所得结果表明，溶剂可降低Cy5的激发能。但是，对于Cy5-X物种，溶剂中的激发能比气相中的激发能高。

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