Naslov
Computational and structural studies of flexible coordination polymers of copper(II) and cadmium(II)

Autori
Komočar, Lea ; Pisačić, Mateja ; Kodrin, Ivan ; Đaković, Marijana

Vrsta, podvrsta i kategorija rada
Sažeci sa skupova, sažetak, znanstveni

Izvornik
Solid-State Science & Research 2023 - BOOK OF ABSTRACTS / Biliškov, Nikola ; Karadeniz, Bahar ; Pantalon Juraj, Natalija - Zagreb, 2023, 106-106

ISBN
978-953-7941-48-2

Skup
Solid-State Science & Research

Mjesto i datum
Zagreb, Hrvatska, 28.06.2023. - 30.06.2023

Vrsta sudjelovanja
Poster

Vrsta recenzije
Međunarodna recenzija

Ključne riječi
cordination polymers ; cadmium(II) ; copper(II) ; elastic response ; plastic response ; DFT

Sažetak
Discovery of crystals that can move under the influence of heat, light or mechanical stimuli completely changed a perception of crystals as static systems, but also made them excellent candidates for a variety of applications in advanced technologies, e.g. thermal actuators, or self- healing materials. Recently, it has been shown that in addition to two commonly observed mechanic responses, elastic and plastic, crystals are able to present a whole spectrum of different adaptabilities to external pressure. To provide a deeper insight into those interesting crystalline behaviors, herein we opted for crystals of coordination polymers of CuBr2 and CdBr2 with 3, 5- lutidine (3, 5-lut), [CuBr2(3, 5-lut)2]n (1) and [CdBr2(3, 5-lut)2]n (2). It was shown that both crystals were 2D isotropically responsive, but while 1 was purely plastic, 2 was elastic→plastic. Computational DFT methods were used to complement experimental findings by simulating the deformation of the unit cells along the crystallographic axes. Comparison of the fitted potential energy curves enabled us to better understand the effect of intermolecular interactions on mechanically induced flexibility

Izvorni jezik
Engleski

Znanstvena područja
Kemija

POVEZANOST RADA