Naslov
Chemical shift GIPAW-DFT calculations and ssNMR measurements for two amino-acid anthracene conjugates

Autori
Perić, Berislav ; Szalontai, Gabor ; Kirin, Srećko I.

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

Izvornik
Computational Chemistry Day : Book of Abstracts / Babić, Darko - Zagreb, 2018, 17-17

ISBN
978-9-536-07645-1

Skup
Computational Chemistry Day 2018

Mjesto i datum
Zagreb, Hrvatska, 12.05.2018

Vrsta sudjelovanja
Poster

Vrsta recenzije
Recenziran

Ključne riječi
anthracene ; amino acids ; DFT calculations

Sažetak
Solid-state NMR (ssNMR) differs from liquid phase NMR due to the absence of rapid molecular motions simplifying many of NMR-specific interactions. To reliably simulate ssNMR spectra of crystalline solids, calculations of parameters have to incorporate full periodicity of the samples. Full-periodic calculation procedure for NMR chemical shifts (shieldings), GIPAW procedure, incorporates magnetic-field dependent phases into Projector Augmented Wave (PAW) method used for obtaining wave functions from pseudopotential plane-wave DFT calculations. Today GIPAW procedure is a part of several pseudopotential plane-wave DFT programs and is used for simulation and interpretation of the ssNMR spectra. Here we present the GIPAW-DFT calculations and 13C ssNMR measurements for two 9, 10-substituted amino-acid anthracene conjugates (1 and 2) for which structures have been obtained using single-crystal X-ray diffraction method. After full periodic geometry optimization, calculation of NMR chemical shieldings (shifts) has been performed by using GIPAW procedure in the Quantum Espresso program. Electron density functional used was PBE with energy cut-off of 90 Ry and 3×3×3 (for 1) or 3×2×2 (for 2) for Monkhorst-Pack k-point grids. 13C CP and CPNQS MAS ssNMR measurements were performed using a Bruker Avance II NMR spectrometer (9.38 T) on a 4 mm MAS probe.

Izvorni jezik
Engleski

Znanstvena područja
Kemija

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