WHEN CRYSTAL BEHAVES LIKE AN ACROBATE: THE XRPD AND DFT STUDY OF N'-2-PROPYLIDENE-4-HYDROXYBENZOHYDRAZIDE (CROSBI ID 646169)
Prilog sa skupa u zborniku | sažetak izlaganja sa skupa | međunarodna recenzija
Podaci o odgovornosti
Popović, Jasminka ; Skoko, Željko ; Despoja, Vito ; Lončarić, Ivor
engleski
WHEN CRYSTAL BEHAVES LIKE AN ACROBATE: THE XRPD AND DFT STUDY OF N'-2-PROPYLIDENE-4-HYDROXYBENZOHYDRAZIDE
Thermosalient crystals are the next hot thing – very promising converters of thermal en- ergy into mechanical work on the nanoscale. These materials, when heated or cooled, un- dergo a sudden and sharp topotactic phase transition. During the transition, the crystals experience a change in their shape, as well as in the size of the unit-cell, that is so energetic that crystals literally jump off the stage to distances several times bigger than their dimen- sions [1]. It was reported [2] that N'-2-propylidene-4-hydroxybenzohydrazide exhibits three polymorphic modifications (I, II and III), all having the same polar space group Pna21 with the phase transitions I II being thermosalient. Our experiments showed that reversible III ↔II phase transition is characterized by thermosalient effect as well. We performed detailed structural (high temperature in-situ XRPD) and theoretical (DFT) study in order to explain jumping phenomenon in this system (Fig. 1). Large unit cells of the crystal usually prohibit the use of high-level quantum chemistry calculations, however, with the recent progress in development of density functional theory (DFT) with the van der Waals (vdW) interactions, good accuracy and predictability in modeling of molecular crystals has become accessible. Of several vdW implementations in DFT, we choose none- mipirical vdW-DF-cx functional for phonon calculations which provided an insight into the temperature dependence of a free energy of each polymorphic phase.
Thermosalient effect, topotactic phase transition, crystal structureotactic phase transition, crystal structure
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Podaci o prilogu
29-29.
2016.
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objavljeno
Podaci o matičnoj publikaciji
Book of Abstracts 23rd Conference of the Serbian Crystallographic Society
Podaci o skupu
23rd Conference of the Serbian Crystallographic Society
predavanje
09.06.2016-11.06.2016
Andrevlje, Srbija