Short-Range Solvation Effects on Chiroptical Properties: A Time-Dependent Density Functional Theory and ab Initio Molecular Dynamics Computational Case Study on Austdiol

Tedesco Daniele; Zanasi Riccardo; Kirchner Barbara; Bertucci Carlo

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Short-Range Solvation Effects on Chiroptical Properties: A Time-Dependent Density Functional Theory and ab Initio Molecular Dynamics Computational Case Study on Austdiol

机译：短程溶剂化作用对手性的影响：随时间变化的密度泛函理论和从头算分子动力学计算的Austdiol案例研究

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The description of solvation effects on the chiroptical properties of chiral molecules is still a difficult challenge in the field of computational spectroscopy; this issue is critical in stereochemical characterization, since a reliable assessment of absolute configuration requires high accuracy. The present case study reports the huge effect of solvation on the chiroptical properties of austdiol, a fungal metabolite of known stereochemistry. Standard protocols based on time-dependent density functional theory calculations failed to reproduce its experimental chiroptical properties in methanol. When short-range solvation effects are explicitly considered by means of ab initio molecular dynamics, the correlation between calculated and experimental data is greatly improved because of a better description of the chiral environment around the ketone chromophore, showing that the modeling of subtle solvent-induced perturbations may require the most accurate computational methods.

机译：溶剂化对手性分子手性的影响的描述在计算光谱学领域仍然是一个难题。由于对绝对构型的可靠评估需要高精度，因此该问题对于立体化学表征至关重要。本案例研究报告了溶剂化作用对已知立体化学的真菌代谢产物丁二醇的手性的巨大影响。基于时间依赖性密度泛函理论计算的标准协议未能在甲醇中重现其实验手性。当通过从头算分子动力学明确考虑短程溶剂化作用时，由于对酮发色团周围的手性环境有了更好的描述，计算和实验数据之间的相关性得到了极大的改善，表明了微妙的溶剂诱导模型扰动可能需要最准确的计算方法。

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《The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory》 |2014年第50期|共7页
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Tedesco Daniele; Zanasi Riccardo; Kirchner Barbara; Bertucci Carlo;
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1. Short-Range Solvation Effects on Chiroptical Properties: A Time-Dependent Density Functional Theory and ab Initio Molecular Dynamics Computational Case Study on Austdiol [J] . Tedesco Daniele, Zanasi Riccardo, Kirchner Barbara, The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory . 2014,第50期

机译：短程溶剂化作用对手性的影响：随时间变化的密度泛函理论和从头算分子动力学计算的Austdiol案例研究
2. Nonadiabatic ab initio molecular dynamics using linear-response time-dependent density functional theory [J] . Basile F. E. Curchod, Thomas J. Penfold, Ursula Rothlisberger, Central European Journal of Physics . 2013,第9期

机译：使用线性响应时间依赖密度泛函理论的非绝热从头算分子动力学
3. Characterization of beta-turns by electronic circular dichroism spectroscopy: a coupled molecular dynamics and time-dependent density functional theory computational study [J] . Migliore Mattia, Bonvicini Andrea, Tognetti Vincent, Physical chemistry chemical physics: PCCP . 2020,第3期

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4. Density Functional Theory and ab initio molecular dynamics study of the effect of Ti and Zr transition metals in D0_3 Fe_3Al [C] . Sara Chentouf, Jean-Marc. Raulot, Hafid Aourag, THERMEC 2011;International conference on processing manufacturing of advanced materials . 2011

机译：Ti和Zr过渡金属在D0_3 Fe_3Al中的作用的密度泛函理论和从头算分子动力学研究
5. Tuned density functional theory applied in time-dependent density functional theory calculations of optical and chiroptical properties. [D] . Moore, Barry E., II. 2016

机译：调整后的密度泛函理论应用于随时间变化的光学和按摩特性的密度泛函理论计算。
6. Solvation and Aggregation of Meta-Aminobenzoic Acid in Water: Density Functional Theory and Molecular Dynamics Study [O] . Etienne Gaines, Devis Di Tommaso 2018

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8. Effects of Solvation on One- and Two-Photon Spectra of Coumarin Derivatives: A Time-Dependent Density Functional Theory Study (Postprint). [R] . Pachter, R., Nguyen, K. A., Day, P. N. 2007

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Short-Range Solvation Effects on Chiroptical Properties: A Time-Dependent Density Functional Theory and ab Initio Molecular Dynamics Computational Case Study on Austdiol

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