Suitable basis sets for accurate NMR chemical shift calculations: an application to in vivo studies of benzothiazole metabolites

Interdisciplinary Sciences, Computational Life Sciences
Philip E Hoggan

Abstract

This paper describes atomic orbitals which have direct physical interpretation, i.e. Coulomb Sturmians and hydrogen-like orbitals. The radial nodes are shown to be essential in obtaining accurate nuclear shielding tensors for NMR work. The method is applied ab initio to chemical shifts for (15) N NMR, which can also be measured. This procedure is shown to be a useful tool in structure determination for benzothiazoles, some of which are used as pesticides and represent a challenging use of biodegradation. The measurements may be made in biological media, for which a rudimentary simulation is provided by including a few discrete solvent molecules.

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Jul 13, 2016·Expert Opinion on Drug Delivery·Qingxin MuMiqin Zhang

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