Ontology highlight
ABSTRACT:
SUBMITTER: Czernek J
PROVIDER: S-EPMC8036968 | biostudies-literature | 2021 Mar
REPOSITORIES: biostudies-literature
International journal of molecular sciences 20210324 7
The liquid state NMR chemical shift of protons is a parameter frequently used to characterize host-guest complexes. Its theoretical counterpart, that is, the <sup>1</sup>H NMR chemical shielding affected by the solvent (<sup>1</sup>H CS), may provide important insights into spatial arrangements of supramolecular systems, and it can also be reliably obtained for challenging cases of an aggregation of aromatic and antiaromatic molecules in solution. This computational analysis is performed for the ...[more]