A DFT perspective on the structures and electronic spectra of the orange and blue isomers of photochromic dithizonatophenylmercury(II)

von Eschwege KG; Conradie J; Swarts JC

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A DFT perspective on the structures and electronic spectra of the orange and blue isomers of photochromic dithizonatophenylmercury(II)

机译：DFT研究光致变色二硫代苯并苯基汞（II）的橙色和蓝色异构体的结构和电子光谱

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The molecular structure and electronic spectra of the orange and blue isomers of the photochromic compound dithizonatophenylmercury(H) were theoretically studied utilizing density functional (DFT) methods. Computed structural results are in agreement with previously reported X-ray crystal data of the orange resting state. The herewith newly proposed geometrical structure of the blue photoexcited state is favored by more than 35 kJ center dot mol(-1) relative to the historically hypothesized geometry of the blue isomeric form. The key difference lies in the position of the backbone amine proton, being situated on the N4 position in the newly proposed structure, rather than on the N2 position as in the previously hypothesized geometry. Time dependent density functional theory as implemented in the Amsterdam Density Functional (ADF) and Gaussian 03 (G03) program systems yielded excitation energies for the blue isomer exhibiting bathochromic shifts, as observed in the experimentally determined UV/visible spectrum. B3LYP calculated excitation energies and oscillator strengths gave the best approximation of the experimentally observed electronic spectra of both isomers.

机译：从理论上利用密度泛函（DFT）方法研究了光致变色化合物二噻唑并苯基汞（H）的橙色和蓝色异构体的分子结构和电子光谱。计算的结构结果与先前报道的橙色静止状态的X射线晶体数据一致。因此，相对于历史上假设的蓝色异构体几何形状，蓝色光激发态的新提出的几何结构比35 kJ中心点mol（-1）更受青睐。主要区别在于骨架胺质子的位置，该位置位于新提议的结构中的N4位置，而不是先前假设的几何形状中的N2位置。如在实验确定的UV /可见光谱中观察到的那样，在阿姆斯特丹密度函数（ADF）和高斯03（G03）程序系统中实施的随时间变化的密度泛函理论产生了呈现出红移的蓝色异构体的激发能。 B3LYP计算出的激发能和振荡器强度给出了两种异构体实验观察到的电子光谱的最佳近似值。

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《The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory》 |2008年第11期|共8页
作者
von Eschwege KG; Conradie J; Swarts JC;
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COMPACT EFFECTIVE POTENTIALS; DENSITY-FUNCTIONAL THEORY; EXPONENT BASIS-SETS; EXCITATION-ENERGIES; SCREENING MODEL; EXACT EXCHANGE; APPROXIMATION; SOLVATION; IMPLEMENTATION; EFFICIENT;

机译：紧凑型有效势;密度泛函理论;基础集;激发能;筛选模型;精确交换;逼近;求解;实现;高效;

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机译：对光致变色二硫代喹啉苯基汞（II）的橙色和蓝色异构体的结构和电子光谱的DFT透视图

A DFT perspective on the structures and electronic spectra of the orange and blue isomers of photochromic dithizonatophenylmercury(II)

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