Assessment of the exchange-hole dipole moment dispersion correction for the energy ranking stage of the seventh crystal structure prediction blind test.

R Alex Mayo, Alastair J A Price, Alberto Otero-de-la-Roza, Erin R Johnson
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Abstract

The seventh blind test of crystal structure prediction (CSP) methods substantially increased the level of complexity of the target compounds relative to the previous tests organized by the Cambridge Crystallographic Data Centre. In this work, the performance of density-functional methods is assessed using numerical atomic orbitals and the exchange-hole dipole moment dispersion correction (XDM) for the energy-ranking phase of the seventh blind test. Overall, excellent performance was seen for the two rigid molecules (XXVII, XXVIII) and for the organic salt (XXXIII). However, for the agrochemical (XXXI) and pharmaceutical (XXXII) targets, the experimental polymorphs were ranked fairly high in energy amongst the provided candidate structures and inclusion of thermal free-energy corrections from the lattice vibrations was found to be essential for compound XXXI. Based on these results, it is proposed that the importance of vibrational free-energy corrections increases with the number of rotatable bonds.

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第七次晶体结构预测盲测能量排序阶段的交换-空穴偶极矩色散修正评估。
与剑桥晶体学数据中心组织的前几次测试相比,晶体结构预测(CSP)方法的第七次盲测大大提高了目标化合物的复杂程度。在这项工作中,使用数值原子轨道和交换-空穴偶极矩分散校正(XDM)评估了密度函数方法在第七次盲测能量排序阶段的性能。总体而言,两种刚性分子(XXVII 和 XXVIII)和有机盐(XXXIII)的表现非常出色。然而,对于农用化学品(XXXI)和药物(XXXII)目标,在所提供的候选结构中,实验多晶型的能量排名相当靠前,而且对于化合物 XXXI 而言,加入来自晶格振动的热自由能修正是至关重要的。基于这些结果,我们提出振动自由能修正的重要性随着可旋转键的数量而增加。
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来源期刊
Acta crystallographica Section B, Structural science, crystal engineering and materials
Acta crystallographica Section B, Structural science, crystal engineering and materials CHEMISTRY, MULTIDISCIPLINARYCRYSTALLOGRAPH-CRYSTALLOGRAPHY
CiteScore
3.60
自引率
5.30%
发文量
0
期刊介绍: Acta Crystallographica Section B: Structural Science, Crystal Engineering and Materials publishes scientific articles related to the structural science of compounds and materials in the widest sense. Knowledge of the arrangements of atoms, including their temporal variations and dependencies on temperature and pressure, is often the key to understanding physical and chemical phenomena and is crucial for the design of new materials and supramolecular devices. Acta Crystallographica B is the forum for the publication of such contributions. Scientific developments based on experimental studies as well as those based on theoretical approaches, including crystal-structure prediction, structure-property relations and the use of databases of crystal structures, are published.
期刊最新文献
Assessment of the exchange-hole dipole moment dispersion correction for the energy ranking stage of the seventh crystal structure prediction blind test. Contrasting conformational behaviors of molecules XXXI and XXXII in the seventh blind test of crystal structure prediction. Crystal structure of the incommensurate modulated high-pressure phase of the potassium guaninate monohydrate. From `crystallographic accuracy' to `thermodynamic accuracy': a redetermination of the crystal structure of calcium atorvastatin trihydrate (Lipitor®). Polymorph sampling with coupling to extended variables: enhanced sampling of polymorph energy landscapes and free energy perturbation of polymorph ensembles.
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