Evaluation of NMR Chemical Shift by Fragment Molecular Orbital Method

Authors: Sekino, Hideo¹; Matsumura, Naoki²; Sengoku, Yasuo²

Source: Computing Letters, Volume 3, Numbers 2-4, 2007 , pp. 423-430(8)

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Abstract:

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.

Keywords: NMR SHIELDING CONSTANT; FRAGMENT MOLECULAR ORBITAL (FMO)

Document Type: Research article

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

Publication date: 2007-11-01