Naslov
Bis(amino acid) fumaramides as small molecular weight gelators: X-ray diffraction and calculation of NMR properties

Autori
Perić, Berislav ; Gregorić, Tomislav ; Frkanec, Leo

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

Izvornik
Book of abstracts: Quantum ESPRESSO Summer School on Advanced Materials and Molecular Modelling / Kokalj, Anton ; Dlouhy, Matjaž - Ljubljana : Institut Jožef Stefan, 2019, 32-32

ISBN
978-961-264-154-2

Skup
Quantum ESPRESSO Summer School on Advanced Materials and Molecular Modelling 2019

Mjesto i datum
Ljubljana, Slovenija, 15.09.2019. - 20.09.2019

Vrsta sudjelovanja
Poster

Vrsta recenzije
Domaća recenzija

Ključne riječi
NMR ; GIPAW ; gelators

Sažetak
Supramolecular gel chemistry reveals highly potential application of oxalamide, fumaramide and various amino-acid units as organisational elements in the design of gelling systems [1]. Here, we present the structures and computed solid-state NMR parameters for two bis(amino- acid)-fumaramide esters amino-acid = Leucine (1) or Valine (2), to be used as a benchmark data for analyses of ssNMR measurements from gel phases. Parameters were calculated by "gipaw.x" module in Quantum Espresso. [2] Prior to GIPAW calculation, geometry optimizations have been performed by pseudopotential plane- wave "pw.x" module. [2] For Valine derivative 2, disorder of one isopropyl and ester group were detected from the x-ray crystallography, so GIPAW calculations were performed on two different structural models to simulate disorder. Single crystal data: (1) space group: P212121, a = 4.9701(2) Å, b = 14.7298(4) Å and c = 28.278(2) Å ; (2) space group: P212121, a = 4.9093(3) Å, b = 13.1211(12) Å and c = 30.031(3) Å. Quantum Espresso calculation: “PBE-rrkjus-gipaw” pseudopotentials from Ceresoli [3], k-point sampling: (6, 2, 1) for both 1 and 2, unit cell parameters fixed. References: [1] L. Frkanec and M. Žinić, Chem. Commun. (2010) 46, 522-537. [2] P. Giannozzi et al., J. Phys.:Condens. Matter (2017) 29 465901. [3] https://sites.google.com/site/dceresoli/pseudop otentials

Izvorni jezik
Engleski

Znanstvena područja
Fizika, Kemija, Računarstvo

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