Efficient Quantum Chemical Calculation of Structure Ensembles and Free Energies for Nonrigid Molecules

Grimme Stefan; Bohle Fabian; Hansen Andreas; Pracht Philipp; Spicher Sebastian; Stahn Marcel

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Efficient Quantum Chemical Calculation of Structure Ensembles and Free Energies for Nonrigid Molecules

机译：非脂肪分子结构集合的高效量子化学计算和无脂肪分子的自由能

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The application of quantum chemical, automatic multilevel modeling workflows for the determination of thermodynamic (e.g., conformation equilibria, partition coefficients, pK a values) and spectroscopic properties of relatively large, nonrigid molecules in solution is described. Key points are the computation of rather complete structure (conformer) ensembles with extremely fast but still reasonable GFN2-xTB or GFN-FF semiempirical methods in the CREST searching approach and subsequent refinement at a recently developed, accurate r(2)SCAN-3c DFT composite level. Solvation effects are included in all steps by accurate continuum solvation models (ALPB, (D)COSMO-RS). Consistent inclusion of thermostatistical contributions in the framework of the modified rigid-rotor-harmonic-oscillator approximation (mRRHO) based on xTB/FF computed PES is also recommended.

机译：描述了量子化学、自动多级建模工作流在确定溶液中相对较大的非刚性分子的热力学（如构象平衡、分配系数、pK a值）和光谱性质方面的应用。关键点在于，在波峰搜索方法中，使用极其快速但仍然合理的GFN2 xTB或GFN-FF半经验方法计算相当完整的结构（构象）集合，并在最近开发的精确r（2）扫描-3c DFT复合水平上进行后续细化。精确的连续溶剂化模型（ALPB，（D）COSMO-RS）将溶剂化效应包括在所有步骤中。还建议在基于xTB/FF计算的PES的改进刚性转子谐振子近似（mRRHO）框架内，一致地纳入热统计贡献。

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《The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory》 |2021年第19期|共16页
作者
Grimme Stefan; Bohle Fabian; Hansen Andreas; Pracht Philipp; Spicher Sebastian; Stahn Marcel;
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作者单位

Univ Bonn Mulliken Ctr Theoret Chem Inst Phys &

Theoret Chem D-53115 Bonn Germany;

Univ Bonn Mulliken Ctr Theoret Chem Inst Phys &

Theoret Chem D-53115 Bonn Germany;

Univ Bonn Mulliken Ctr Theoret Chem Inst Phys &

Theoret Chem D-53115 Bonn Germany;

Univ Bonn Mulliken Ctr Theoret Chem Inst Phys &

Theoret Chem D-53115 Bonn Germany;

Univ Bonn Mulliken Ctr Theoret Chem Inst Phys &

Theoret Chem D-53115 Bonn Germany;

Univ Bonn Mulliken Ctr Theoret Chem Inst Phys &

Theoret Chem D-53115 Bonn Germany;

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正文语种 eng
中图分类物理化学（理论化学）、化学物理学;
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Efficient Quantum Chemical Calculation of Structure Ensembles and Free Energies for Nonrigid Molecules

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