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Evaluation of NMR Chemical Shift by Fragment Molecular Orbital Method

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NMR chemical shifts are evaluated by the Fragment Molecular Orbital (FMO) method. Several practical approximations for the method are tested for water oligomer and poly-chloroprene. The FMO method reproduces the value by the ab-initio method without approximation and the experimental values. The adjacent approximation in fragment pair correction is found to be useful for qualitative prediction of NMR chemical shift in large bio-molecular systems, while monomer approximation fails in predicting the shielding constants of nuclei especially near the division for fragmentation. Preliminary application of the method with low level basis set to a bio-molecule indicates encouraging results for using the method as a theoretical tool in molecular biology.

Affiliations: 1: Department of Knowledge-Based Information Engineering, Toyohashi University of Technology, Toyohashi, Aichi 441-8580, Japan; JST-CREST; 2: Department of Knowledge-Based Information Engineering, Toyohashi University of Technology, Toyohashi, Aichi 441-8580, Japan


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