Long-range supramolecular synthon polymorphism: a case study of two new polymorphic cocrystals of Ph 2 Te 2 –1,4-C 6 F 4 I 2
Along with the reported earlier cocrystal of diphenyl ditelluride (Ph 2 Te 2 ) and halogen bond donor 1,4-diiodo-tetrafluorobenzene ( p -DITFB) 1α, its two new polymorphic forms (1β and 1γ) present a rare case of long-range supramolecular synthon module polymorphism. In contrast to I⋯Te halogen bond...
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Veröffentlicht in: | CrystEngComm 2022-02, Vol.24 (7), p.1442-1452 |
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Hauptverfasser: | , , , |
Format: | Artikel |
Sprache: | eng |
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Zusammenfassung: | Along with the reported earlier cocrystal of diphenyl ditelluride (Ph
2
Te
2
) and halogen bond donor 1,4-diiodo-tetrafluorobenzene (
p
-DITFB) 1α, its two new polymorphic forms (1β and 1γ) present a rare case of long-range supramolecular synthon module polymorphism. In contrast to I⋯Te halogen bonding (HaB) in the earlier reported form 1α, their main building motif is I⋯π(Ph) HaB. The lattice energy calculations for this polymorphic triad suggest the 1α–1β–1γ sequence from the kinetic to thermodynamic form. Cocrystal 1β appeared completely isostructural with the Ph
2
Se
2
·(
p
-DITFB) cocrystal and the double chains of Ph
2
Te
2
molecules in 1β reproduce the packing of the pure Ph
2
Se
2
and the pattern of Ph
2
Se
2
chains in Ph
2
Se
2
·
p
-DITFB. Single chains of Ph
2
Te
2
in the 1γ form feature only partial similarity with 1β but together, these three polymorphic cocrystals along with the native Ph
2
Te
2
and Ph
2
Se
2
compose a rather detailed and remarkable structural landscape. It suggests the putative polymorphic forms of Ph
2
Te
2
and Ph
2
Se
2
, which were studied
in silico
by periodic DFT. The energy framework approach appeared to be a useful and illustrative way to analyze the correlation between the energetic structure of co-crystals 1β and 1γ and their noticeably different habits. |
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ISSN: | 1466-8033 1466-8033 |
DOI: | 10.1039/D1CE01487K |