Title :
NMR chemical shifts in crystalline compounds
Author :
Filip, X. ; Tripon, C. ; Filip, C.
Author_Institution :
Mol. & Biomol. Phys., INCDTIM, Cluj-Napoca, Romania
Abstract :
Solid State NMR assisted crystal structure determination by powder X-Ray diffraction depends on the accuracy of the computed chemical shifts. In this context, a through analysis of the deviations one might expect for the 13C and 1H chemical shift values by varying the C-H and N-H bond lengths within a reasonable 0.1 Å range is performed.
Keywords :
X-ray diffraction; bonds (chemical); carbon; chemical shift; crystal structure; hydrogen; nitrogen; nuclear magnetic resonance; C-H; N-H; NMR chemical shift; crystalline compound; powder X-Ray diffraction; solid state NMR assisted crystal structure determination; chemical shifts; molecular structure; quantum chemical computation;
Conference_Titel :
Tier 2 Federation Grid, Cloud & High Performance Computing Science (RO-LCG), 2012 5th Romania
Conference_Location :
Cluj-Napoca
Print_ISBN :
978-1-4673-2242-3
