期刊
SOLID STATE NUCLEAR MAGNETIC RESONANCE
卷 108, 期 -, 页码 -出版社
ACADEMIC PRESS INC ELSEVIER SCIENCE
DOI: 10.1016/j.ssnmr.2020.101676
关键词
GIPAW; GIAO; ZORA; HALA; NMR crystallography; Heterocyclic compounds
资金
- Spanish Ministerio de Ciencia, Innovacion y Universidades [PGC2018-094644-B-C2, PID2019-107913 GB-I00]
- Comunidad de Madrid [P2018/EMT-4329 AIRTEC-CM]
Theoretical simulation of NMR parameters in compounds bearing heavy atoms generally requires the application of relativistic corrections. We report herein the theoretical characterization of C-13 and N-15 CPMAS NMR of known bromo-derivative crystals by using both the GIPAW and the combined GIAO-ZORA-SO approximation methods. Several statistical analyses were performed to compare both approaches, with non-relativistic GIPAW method being more useful to predict the C-13 and N-15 chemical shifts. The problem of applying GIPAW to crystal structures showing static or dynamic crystalline disorder of the special class resulting in half-protons will be discussed in detail.
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