期刊
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
卷 122, 期 4, 页码 585-591出版社
AMER CHEMICAL SOC
DOI: 10.1021/ja9930622
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5-Methyl-2-[(2-nitrophenyl)amino]-3-thiophenecarbonitrile has been crystallized as six solvent-free polymorphs, which differ in the mode of packing and in molecular conformation. The conformational difference results principally from the thiophene torsion relative to the o-nitroaniline fragment, which leads to different crystal colors (red, orange, and yellow). Thermodynamic stability relationships between polymorphs' have been determined from solid-state conversions and calorimetric data of melting and eutectic melting. Vibrational spectroscopy and ab initio calculations showed that most conformers in solution feature perpendicularly arranged thiophene and o-nitroaniline fragments, although a minor population of more planar conformers also exist. Crystallization has a stabilizing effect for more planar and higher dipole conformers over perpendicular ones by 3-6 kJ/mol. The only exception to this pattern is the one polymorph containing weak intermolecular hydrogen bonds.
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