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Pregled bibliografske jedinice broj: 889107

Reversible Thermosalient Effect of N′-2- Propylidene-4-hydroxybenzohydrazide Accompanied by an Immense Negative Compressibility: Structural and Theoretical Arguments Aiming toward the Elucidation of Jumping Phenomenon


Lončarić, Ivor; Popović, Jasminka; Despoja, Vito; Burazer, Sanja; Grgičević, Ivan; Popović, Dean; Skoko, Željko
Reversible Thermosalient Effect of N′-2- Propylidene-4-hydroxybenzohydrazide Accompanied by an Immense Negative Compressibility: Structural and Theoretical Arguments Aiming toward the Elucidation of Jumping Phenomenon // Crystal growth & design, 17 (2017), 8; 4445-4453 doi:10.1021/acs.cgd.7b00785 (međunarodna recenzija, članak, znanstveni)


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Naslov
Reversible Thermosalient Effect of N′-2- Propylidene-4-hydroxybenzohydrazide Accompanied by an Immense Negative Compressibility: Structural and Theoretical Arguments Aiming toward the Elucidation of Jumping Phenomenon

Autori
Lončarić, Ivor ; Popović, Jasminka ; Despoja, Vito ; Burazer, Sanja ; Grgičević, Ivan ; Popović, Dean ; Skoko, Željko

Izvornik
Crystal growth & design (1528-7483) 17 (2017), 8; 4445-4453

Vrsta, podvrsta i kategorija rada
Radovi u časopisima, članak, znanstveni

Ključne riječi
thermosalient crystal, Jumping crystal, DFT

Sažetak
The temperature-induced reversible phase transition of N′-2-propylidene-4- hydroxybenzohydrazide from the polymorphic Form II to Form III, and vice versa, is accompanied by the dramatic change of the macroscopic dimensions of the crystal which resulted in the pronounced mechanical motion (jumping) during the phase transition. Prior to the phase transition, the extremely large uniaxial negative thermal expansion along one crystal axis (b axis) was observed, together with the positive thermal expansions along the other two crystal axes. Form III of N′-2-propylidene-4- hydroxybenzohydrazide exhibits the thermal expansion αc = 360 × 10–6 K–1, which is the largest value ever noticed in any organic or metal–organic crystal. From the structural point of view, a thermosalient effect is escorted by the springlike behavior of the zig-zag molecular assemblies along the c axis. First-principles electronic structure calculations show that negative thermal expansion arises from the elastic properties of the crystal which show uniaxial negative compressibilities, NLC. Form III exhibits the negative compressibility along the 001 direction β3 = −28 TPa–1, which is 1 order of magnitude larger than that of any organic compound and, in fact, is comparable to compressibilities of molecular frameworks showing the most pronounced NLC behavior. Elastic properties are also the reason for the reversibility of Form II to Form III transition in contrast to the irreversible Form I to Form II transition. Low energy springlike phonons are easily thermally excited and can assist in the overcoming of the energy barrier between the two phases that precedes thermosalient transition.

Izvorni jezik
Engleski

Znanstvena područja
Fizika, Kemija



POVEZANOST RADA


Projekt / tema
HRZZ-IP-2014-09-7506 - Akrobacije molekulskih kristala - termoodskočni materijali za novu generaciju aktuatora (AKROBATOO MATER) (Skoko, Željko, HRZZ - 2014-09 )

Ustanove
Institut za fiziku, Zagreb,
Institut "Ruđer Bošković", Zagreb,
Prirodoslovno-matematički fakultet, Zagreb

Citiraj ovu publikaciju

Lončarić, Ivor; Popović, Jasminka; Despoja, Vito; Burazer, Sanja; Grgičević, Ivan; Popović, Dean; Skoko, Željko
Reversible Thermosalient Effect of N′-2- Propylidene-4-hydroxybenzohydrazide Accompanied by an Immense Negative Compressibility: Structural and Theoretical Arguments Aiming toward the Elucidation of Jumping Phenomenon // Crystal growth & design, 17 (2017), 8; 4445-4453 doi:10.1021/acs.cgd.7b00785 (međunarodna recenzija, članak, znanstveni)
Lončarić, I., Popović, J., Despoja, V., Burazer, S., Grgičević, I., Popović, D. & Skoko, Ž. (2017) Reversible Thermosalient Effect of N′-2- Propylidene-4-hydroxybenzohydrazide Accompanied by an Immense Negative Compressibility: Structural and Theoretical Arguments Aiming toward the Elucidation of Jumping Phenomenon. Crystal growth & design, 17 (8), 4445-4453 doi:10.1021/acs.cgd.7b00785.
@article{article, year = {2017}, pages = {4445-4453}, DOI = {10.1021/acs.cgd.7b00785}, keywords = {thermosalient crystal, Jumping crystal, DFT}, journal = {Crystal growth and design}, doi = {10.1021/acs.cgd.7b00785}, volume = {17}, number = {8}, issn = {1528-7483}, title = {Reversible Thermosalient Effect of N′-2- Propylidene-4-hydroxybenzohydrazide Accompanied by an Immense Negative Compressibility: Structural and Theoretical Arguments Aiming toward the Elucidation of Jumping Phenomenon}, keyword = {thermosalient crystal, Jumping crystal, DFT} }

Časopis indeksira:


  • Current Contents Connect (CCC)
  • Web of Science Core Collection (WoSCC)
    • Science Citation Index Expanded (SCI-EXP)
    • SCI-EXP, SSCI i/ili A&HCI
  • Scopus


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