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Two polymorphs of phenanthro[4,5-abc]phenazine-18-crown-6: Preparation, X-ray diffraction and DFT studies

✍ Scribed by Alexandr Fonari; Fadi M. Jradi; Marina S. Fonari; Mohammad H. Al-Sayah; Mikhail Yu. Antipin; Bilal R. Kaafarani; Tatiana V. Timofeeva

Book ID: 103839882
Publisher: Elsevier Science
Year: 2011
Tongue: English
Weight: 1004 KB
Volume: 996
Category: Article
ISSN: 0022-2860
DOI: 10.1016/j.molstruc.2011.04.039

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✦ Synopsis

Phenanthro [4,5-abc]phenazine-18-crown-6 chromophore (1) was synthesized, and its two polymorphic modifications were obtained by recrystallization from dichloromethane/methanol and dichloromethane/ hexane solvent mixtures. Both polymorphs 1a and 1b crystallize in the same monoclinic P2 1 /c space group, and represent conformational polymorphs, which differ by the conformation of the macrocyclic cavity. The crystal structures obtained have been compared with molecular structures computed by density functional theory (DFT). As revealed by quantum chemical calculations, both polymorphs reach different minima on potential energy surface that supports our results that different solvents template distinctive conformational isomers found in crystals.

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