Supramolecular chromotropism of the crystalline phases of 4,5,6,7-tetrafluorobenzo-2,1,3-telluradiazole

Anthony F. Cozzolino, Pamela S. Whitfield, Ignacio Vargas-Baca

Research output: Contribution to journalArticlepeer-review

48 Scopus citations

Abstract

The remarkable effect that secondary bonding interactions can have on the macroscopic properties of a material is illustrated by two polymorphs of the title compound. The phase which is most stable under ambient pressure and temperature consists of puckered supramolecular ribbon polymers assembled by Te - N secondary bonding interactions and displays a characteristic red-orange color. A second yellow phase consists of ribbons with alternating short and long intermolecular Te - N secondary bonding distances and is metastable; at 127 °C the material undergoes an exothermic irreversible transition to the red polymorph. A third phase consists of pyridine-solvated supramolecular dimers; it is also yellow and transforms into the red phase after the crystals effloresce. Computational DFT studies indicate that the observed changes in optical properties are related to intermolecular mixing of π orbitals enabled by the supramolecular interactions and the symmetry of the supramolecular synthon.

Original languageEnglish
Pages (from-to)17265-17270
Number of pages6
JournalJournal of the American Chemical Society
Volume132
Issue number48
DOIs
StatePublished - Dec 8 2010

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