Charting the salt–cocrystal continuum of acid–base multicomponent crystals with hybrid density functional theory†

IF 2.6 3区 化学 Q2 CHEMISTRY, MULTIDISCIPLINARY
CrystEngComm Pub Date : 2024-11-21 DOI:10.1039/D4CE00903G
Kristof M. Bal and Alain Collas
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引用次数: 0

Abstract

It is shown that periodic density functional theory (DFT) with hybrid exchange–correlation functionals can be applied to determine the chemical nature of acid–base multicomponent crystals. For a test set of experimentally assigned crystals, the energies of reference “pure” cocrystal and salt forms are calculated in an efficient numerical atomic orbital (NAO) formalism. It is found that energy differences from hybrid DFT can reliably place most of the considered crystals in their assigned chemical class. It is further discussed how DFT has reached the maturity where it may help with the interpretation of ambiguous experimental characterizations and transform how different states along the salt–cocrystal continuum are classified.

Abstract Image

用杂化密度泛函理论绘制酸碱多组分晶体的盐-共晶连续谱
结果表明,具有混合交换相关泛函的周期密度泛函理论(DFT)可用于确定酸碱多组分晶体的化学性质。对于一组实验指定的晶体,用有效的数值原子轨道(NAO)形式计算了参考“纯”共晶和盐态的能量。发现混合DFT的能量差可以可靠地将大多数被考虑的晶体置于其指定的化学类别中。进一步讨论了DFT如何达到成熟,在那里它可以帮助解释模糊的实验特征,并转换沿盐-共晶连续体的不同状态如何分类。
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来源期刊
CrystEngComm
CrystEngComm 化学-化学综合
CiteScore
5.50
自引率
9.70%
发文量
747
审稿时长
1.7 months
期刊介绍: Design and understanding of solid-state and crystalline materials
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