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ABSTRACT:
SUBMITTER: Czernek J
PROVIDER: S-EPMC7662755 | biostudies-literature | 2020 Oct
REPOSITORIES: biostudies-literature
International journal of molecular sciences 20201024 21
Most recently a renewed interest in several areas has arisen in factors governing the <sup>1</sup>H NMR chemical shift (<sup>1</sup>H CS) of protons in aromatic systems. Therefore, it is important to describe how <sup>1</sup>H CS values are affected by π-stacking intermolecular interactions. The parametrization of radial and angular dependences of the <sup>1</sup>H CS is proposed, which is based on conventional gauge-independent atomic orbital (GIAO) calculations of explicit molecular fragments. ...[more]