Conformation Directed Interaction Anisotropy Leading to Distinct Bending Behaviors of Two ROY Polymorphs

Mishra Manish Kumar; Sun Changquan Calvin

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Conformation Directed Interaction Anisotropy Leading to Distinct Bending Behaviors of Two ROY Polymorphs

机译：构象的指导相互作用各向异性导致两种罗伊多晶型物不同的弯曲行为

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Two conformational polymorphs of 5-methyl-2-[(2-nitrophenyl)amino]-3-thiophenecarbonitrile (ROY) exhibited similar morphology but strikingly different mechanical flexibility, where the yellow needle (YN) is exceptionally elastic while orange needle (ON) is highly brittle. Similar to color differentiation, the distinct bending behaviors of YN and ON polymorphs are linked to different molecular conformations. Aided by crystal structural analysis, interaction energies, topology, nanoindentation, and elastic constant calculation, this study reveals new structural insights that explain the strikingly different mechanical behaviors of the two polymorphs.

机译：两个甲基-2- [（2-硝基苯基）氨基] -3-硫代苯羰基腈（Roy）的两种构象多态表现出相似的形态，但是橙色针（上）的黄色针（Yn）的机械柔性不同的机械柔韧性。非常脆弱。类似于颜色分化，Yn和多晶型物的不同弯曲行为与不同的分子构象相连。通过晶体结构分析，交互能量，拓扑，纳米狭窄和弹性恒定计算辅助，揭示了新的结构见解，解释了两种多晶型物的尖锐不同的机械行为。

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《Crystal growth & design》 |2020年第7期|共6页
作者
Mishra Manish Kumar; Sun Changquan Calvin;
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Univ Minnesota Coll Pharm Dept Pharmaceut Minneapolis MN 55455 USA;

Univ Minnesota Coll Pharm Dept Pharmaceut Minneapolis MN 55455 USA;

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正文语种 eng
中图分类晶体学;
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1. Conformation Directed Interaction Anisotropy Leading to Distinct Bending Behaviors of Two ROY Polymorphs [J] . Mishra Manish Kumar, Sun Changquan Calvin Crystal growth & design . 2020,第7期

机译：构象的指导相互作用各向异性导致两种罗伊多晶型物不同的弯曲行为
2. The role of weak interactions in the phase transition and distinct mechanical behavior of two structurally similar caffeine co-crystal polymorphs studied by nanoindentation [J] . Ghosh S., Mondal A., Kiran M.S.R.N., Crystal growth & design . 2013,第10期

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3. Magnetic behavior of systems composed of coupled ferromagnetic bilayers with distinct anisotropy directions [J] . A. Bollero, L. D. Buda-Prejbeanu, V. Baltz, Physical review. B, Condensed Matter And Materials Physics . 2006,第14期

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4. Monte-Carlo investigation of competition between uniaxial anisotropy, exchange and dipolar interactions in critical behavior of ultrathin magnetic films [C] . Anna P. Soldusovat, Pavel V. Prudnikov, Vladimir V. Prudnikov International Conference on Computer Simulation in Physics and Beyond . 2016

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6. PNAS Plus: Distinct differences in the nanoscale behaviors of the twist–bend liquid crystal phase of a flexible linear trimer and homologous dimer [O] . Michael R. Tuchband, Daniel A. Paterson, Mirosław Salamończyk, 2019

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Conformation Directed Interaction Anisotropy Leading to Distinct Bending Behaviors of Two ROY Polymorphs

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