Ab initio tools for the accurate prediction of the visible spectra of anthraquinones

Jacquemin D; Wathelet V; Preat J; Perpete EA

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Ab initio tools for the accurate prediction of the visible spectra of anthraquinones

机译：从头算工具可准确预测蒽醌的可见光谱

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The UV/vis absorption spectra of 101 anthraquinones solvated in two protic solvents (methanol and ethanol) has been theoretically predicted using the time-dependent density functional theory (TD-DFT) for the excited state calculations and the polarizable continuum model (PCM) for evaluating bulk solvent effects. Two functionals (B3LYP and PBE0) have been used and they provide similar mean absolute deviations (similar to 0.09 eV) but mean signed errors presenting opposite signs. The errors can be minimized by using simple or multiple linear regression, the latter combining the results of both functionals to reach an optimal estimation of the lambda(max) (mean absolute error 0.06 eV). Specific fittings for the two media have been performed and it turned out that our approach is even more efficient for anthraquinones solvated in ethanol. (C) 2006 Elsevier B.V. All rights reserved.

机译：使用时间依赖性密度泛函理论（TD-DFT）进行激发态计算和可极化连续体模型（PCM），从理论上预测了在两种质子溶剂（甲醇和乙醇）中溶剂化的101种蒽醌的紫外/可见吸收光谱。评估整体溶剂效果。已经使用了两个功能（B3LYP和PBE0），它们提供了相似的平均绝对偏差（类似于0.09 eV），但均值符号误差呈现相反的符号。可以通过使用简单或多重线性回归将误差最小化，后者可以将两个函数的结果结合起来以获得lambda（max）的最佳估计值（平均绝对误差为0.06 eV）。已经针对两种介质进行了特定的拟合，结果表明，我们的方法对于乙醇中溶解的蒽醌更为有效。（C）2006 Elsevier B.V.保留所有权利。

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《Spectrochimica acta, Part A. Molecular and biomolecular spectroscopy》 |2007年第2期|共8页
作者
Jacquemin D; Wathelet V; Preat J; Perpete EA;
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正文语种 eng
中图分类分析化学;
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TD-DFT; UV/vis spectra; anthraquinone; DENSITY-FUNCTIONAL THEORY; NEUTRAL FLUOROGENIC IONOPHORE; DONOR-ACCEPTOR SYSTEMS; 2 PROPENYL ARMS; THEORY TD-DFT; ABSORPTION-SPECTRA; ORGANIC CHROMOPHORES; EXCITATION-ENERGIES; 2-PHOTON ABSORPTION; THIOINDIGO DYES;

机译：TD-DFT;UV / vis光谱;蒽醌;密度泛函理论;中性氟离子;供体-受体体系;2个戊基臂;理论TD-DFT;吸收光谱;有机磷;激发能硫靛染料;

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专利

1. Ab initio tools for the accurate prediction of the visible spectra of anthraquinones [J] . Jacquemin D, Wathelet V, Preat J, Spectrochimica acta, Part A. Molecular and biomolecular spectroscopy . 2007,第2期

机译：从头算工具可准确预测蒽醌的可见光谱
2. An ab initio scheme for quantitative predictions of the visible spectra of diarylethenes [J] . Perpete EA, Jacquemin D Journal of Photochemistry and Photobiology, A. Chemistry . 2007,第1期

机译：从头算方案对二芳烃的可见光谱进行定量预测
3. Accurate disulfide-bonding network predictions improve ab initio structure prediction of cysteine-rich proteins [J] . Yang Jing, He Bao-Ji, Jang Richard, Bioinformatics . 2015,第23期

机译：准确的二硫键网络预测可改善富含半胱氨酸蛋白的从头算结构
4. Bond-Additivity Correction of Ab Initio Computations for Accurate Prediction of Thermochemistry [C] . Michael R.Zachariah, Carl F.Melius National meeting of the American Chemical Society . 1998

机译：从头算式的键加和校正可准确预测热化学
5. Ab initio study of cluster molecules relevant to materials science and astrophysics: Development of combined bond-polarization basis sets for the accurate ab initio calculation of dissociation energies. [D] . Martin, Jan M. L. 1991

机译：从头开始研究与材料科学和天体物理学有关的团簇分子：结合键极化基础集的发展，用于精确的从头计算离解能。
6. Accurate disulfide-bonding network predictions improve ab initio structure prediction of cysteine-rich proteins [O] . Jing Yang, Bao-Ji He, Richard Jang, -1

机译：准确的二硫键网络预测可改善富含半胱氨酸蛋白的从头算结构
7. ACCURATE FIRST-PRINCIPLES SPECTRA PREDICTIONS FOR ETHYLENE AND ITS ISOTOPOLOGUES FROM FULL 12D AB INITIO SURFACES [O] . Thibault Delahaye, Peter Szalay, Andrei Nikitin, 2015

机译：精确的第一原理乙烯及其来自全12D AB Initio表面的同位素的光谱预测

Ab initio tools for the accurate prediction of the visible spectra of anthraquinones

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