Stereochemistry and Twisted Crystals

Killalea, C. Elizabeth; Amabilino, David B.

doi:10.1002/ijch.202100063

Cited by 13 publications

(29 citation statements)

References 132 publications

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“…Growth-induced twisting has long been known for various kinds of inorganic and organic crystals ( 14 – 18 ). For protein crystals, there are only a few studies on twisting in protein assemblies such as amyloid fibrils ( 19 ) and nanotubes ( 20 ) and ordered protein/silica structures produced by organisms ( 21 ), which are related to the cross-β structure, nonspecific electrostatic interaction, and Eshelby twist mechanism.…”

mentioning

confidence: 99%

Existence of twisting in dislocation-free protein single crystals

Abe

Suzuki

Hirano

et al. 2022

Proc. Natl. Acad. Sci. U.S.A.

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Significance Growing high-quality protein crystals is a prerequisite for the structure analysis of proteins by X-ray diffraction. However, dislocation-free perfect protein crystals such as silicon and diamond are limited to two kinds of protein crystals. We wonder whether other high-quality or dislocation-free protein crystals still exhibit some imperfection. Here, we explore the existence of twisting as a cause of imperfection in high-quality protein crystals by X-ray topography with synchrotron radiation. The magnitude of twisting is quite small and cannot be detected by conventional techniques as optical and electron microscopy. The formation of twisting may be related to the geometric frustration mechanism proposed as a primary mechanism of twisting. This finding provides insights on high-quality protein crystals with the ubiquity of twisting.

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mentioning

confidence: 99%

Existence of twisting in dislocation-free protein single crystals

Abe

Suzuki

Hirano

et al. 2022

Proc. Natl. Acad. Sci. U.S.A.

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“…Why are so many small molecular crystals twisted, ,, and why are mixed-stacking CTCs even more prone to form twisted fibrils? The first question resists one answer, or one mechanism.…”

Section: Discussionmentioning

confidence: 99%

Transport in Twisted Crystalline Charge Transfer Complexes

Yang

Zhang

et al. 2022

Chem. Mater.

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Many crystals grow as banded spherulites from the melt with an optical rhythm indicative of helicoidal twisting. In this work, 23 of 41 charge transfer complexes (CTCs) are grown with twisted morphologies. As a group, CTCs more commonly twist (56%) than molecular crystals arbitrarily chosen in our previous research (31%). To analyze the effect of twisting on charge transport, three tetracyanoethylene-based CTCs with phenanthrene (PhT), pyrene (PyT), and perylene are characterized. PhT and PyT are subject to mobility measurements using organic field-effect transistors. The mobilities for twisted crystals are around three times higher than for crystals with no ostensible optical modulation, which are effectively straight. The differences in mobilities of straight and twisted crystals are considered computationally based on density functional theory. Straight crystal models built from crystallographic information files are calculated and present anisotropic hole and electron transport. For twisted crystal models, adjacent layers in the supercell are rotated by 0.01°around experimentally determined twisting directions. The modified transfer integrals lead to a slight increase (up to 25%) in the calculated mobilities of twisted crystals. Comparisons of model calculations on individual fibrils and measurements of ensembles of fibrils indicate that interfaces between single crystals are likely consequential.

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“…However, no evidence of crystals directly aggregating together in solution has been observed, suggesting that this process occurs during the early onset of crystallization. An increasing number of molecules have been shown to exhibit different types of twists and a range of mechanisms have been proposed to account for this intriguing phenomenon . Here we consider the mechanism and potential factors that influence twisting in OXCBZ III.…”

Section: Discussionmentioning

confidence: 99%

“…An increasing number of molecules have been shown to exhibit different types of twists and a range of mechanisms have been proposed to account for this intriguing phenomenon. 60 Here we consider the mechanism and potential factors that influence twisting in OXCBZ III.…”

Section: Discussionmentioning

confidence: 99%

“…As crystals grow and aggregate, the twist is reduced as a function of length, consistent with observations in other systems. 25,60 The unreported crystal structure, key physical properties, and relative stability of OXCBZ III have been determined from a combination of screening, CSP, and characterization techniques. The unexpected finding of twisted OXCBZ III morphologies was also revealed while in pursuit of these important structure− property relationships.…”

Section: Discussionmentioning

confidence: 99%

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Crystal Structure and Twisted Aggregates of Oxcarbazepine Form III

Polyzois

Guo

Srirambhatla

et al. 2022

Crystal Growth & Design

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Polymorphism and crystal habit play vital roles in dictating the properties of crystalline materials. Here, the structure and properties of oxcarbazepine (OXCBZ) form III are reported along with the occurrence of twisted crystalline aggregates of this metastable polymorph. OXCBZ III can be produced by crystallization from the vapor phase and by recrystallization from solution. The crystallization process used to obtain OXCBZ III is found to affect the pitch, with the most prominent effect observed from the sublimation-grown OXCBZ III material where the pitch increases as the length of aggregates increases. Sublimation-grown OXCBZ III follows an unconventional mechanism of formation with condensed droplet formation and coalescence preceding nucleation and growth of aggregates. A crystal structure determination of OXCBZ III from powder X-ray diffraction methods, assisted by crystal structure prediction (CSP), reveals that OXCBZ III, similar to carbamazepine form II, contains void channels in its structure with the channels, aligned along the c crystallographic axis, oriented parallel to the twist axis of the aggregates. The likely role of structural misalignment at the lattice or nanoscale is explored by considering the role of molecular and closely related structural impurities informed by crystal structure prediction.

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Stereochemistry and Twisted Crystals

Abstract: This contribution is dedicated to the seminal contributions of Meir Lahav and Leslie Leiserowitz to science and to celebrate their 2021 Wolf Prize in Chemistry.

Cited by 13 publications

References 132 publications

Existence of twisting in dislocation-free protein single crystals

Existence of twisting in dislocation-free protein single crystals

Transport in Twisted Crystalline Charge Transfer Complexes

Crystal Structure and Twisted Aggregates of Oxcarbazepine Form III

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