TY - JOUR
T1 - Conformation Directed Interaction Anisotropy Leading to Distinct Bending Behaviors of Two ROY Polymorphs
AU - Mishra, Manish Kumar
AU - Sun, Changquan Calvin
PY - 2020/7/1
Y1 - 2020/7/1
N2 - 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.
AB - 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.
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U2 - 10.1021/acs.cgd.0c00521
DO - 10.1021/acs.cgd.0c00521
M3 - Article
AN - SCOPUS:85087619138
VL - 20
SP - 4764
EP - 4769
JO - Crystal Growth and Design
JF - Crystal Growth and Design
SN - 1528-7483
IS - 7
ER -