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13C CPMAS NMR, XRD and DFT study of selected 2,6-diketopiperazines

✍ Scribed by Michal Tkaczyk; Maciej Dawidowski; Franciszek Herold; Irena Wolska; Iwona Wawer

Book ID: 103838689
Publisher: Elsevier Science
Year: 2010
Tongue: English
Weight: 828 KB
Volume: 975
Category: Article
ISSN: 0022-2860
DOI: 10.1016/j.molstruc.2010.03.089

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## Abstract DFT/B3LYP calculations of the ground‐state conformation of eight cyclic and acyclic acetals are presented and compared with experimental data. Results of single‐point GIAO/DFT calculations at five different levels of theory show that isotropic shieldings need to be empirically scaled to