Structural interpretation of the 31P NMR chemical shifts in thiophosphate and phosphate: key effects due to spin–orbit and explicit solvent
Author:
Affiliation:
1. Institute of Organic Chemistry and Biochemistry
2. Academy of Sciences of the Czech Republic
3. Praha 6
4. Czech Republic
5. Department of Electrotechnology
Abstract
Structural interpretation of the 31P NMR shifts measured in different molecules including thiophosphate or phosphate group was obtained by means of theoretical calculations including the effects of geometry, molecular dynamics, solvent, relativistic effects and the effect of NMR reference.
Funder
Grantová Agentura České Republiky
Publisher
Royal Society of Chemistry (RSC)
Subject
Physical and Theoretical Chemistry,General Physics and Astronomy
Link
http://pubs.rsc.org/en/content/articlepdf/2019/CP/C9CP01460H
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