期刊
JOURNAL OF ORGANIC CHEMISTRY
卷 80, 期 10, 页码 5218-5225出版社
AMER CHEMICAL SOC
DOI: 10.1021/acs.joc.5b00619
关键词
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资金
- National Science Foundation [CHE-1362959]
- Direct For Mathematical & Physical Scien
- Division Of Chemistry [1362959] Funding Source: National Science Foundation
We previously developed a reliable method for multiparametric scaling of Fermi contacts to achieve fast and accurate prediction of proton-proton spin-spin coupling constants (SSCC) in H-1 NMR. We now report that utilization of NBO hybridization coefficients for carbon atoms in the involved C-H bonds allows for a significant simplification of this parametric scheme, requiring only four general types of SSCCs: geminal, vicinal, 1,3-, and long-range constants. The method is optimized for inexpensive B3LYP/6-31G(d) molecular geometries. A new DU8 basis set, based on a training set of 475 experimental spin-spin coupling constants, is developed for hydrogen and common non-hydrogen atoms (Li, B, C, N, O, F, Si, P, S, Cl, Se, Br, I) to calculate Fermi contacts. On a test set of 919 SSCCs from a diverse collection of natural products and complex synthetic molecules the method gave excellent accuracy of 0.29 Hz (rmsd) with the maximum unsigned error not exceeding 1 Hz.
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