Suitable basis sets for accurate NMR chemical shift calculations: an application to in vivo studies of benzothiazole metabolites.
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.
Hoggan
Philip E
PE
LASMEA, UMR 6602 CNRS, University Blaise Pascal 24 avenue des Landais, 63177, AUBIERE Cedex, France. pehoggan@yahoo.com
D000465:Algorithms; D052160:Benzothiazoles / Q000737:chemistry*; D001673:Biodegradation, Environmental; D006860:Hydrogen Bonding; D009682:Magnetic Resonance Spectroscopy / Q000379:methods*; D008956:Models, Chemical; D015233:Models, Statistical; D010575:Pesticides / Q000737:chemistry; D011789:Quantum Theory; D012984:Software
D052160:Benzothiazoles; D010575:Pesticides