Evaluation of the Factors Impacting the Accuracy of 13C NMR Chemical Shift Predictions using Density Functional Theory—The Advantage of Long-Range Corrected Functionals | Zendy

Mark A. Iron | Zendy

Open Access

Evaluation of the Factors Impacting the Accuracy of ¹³C NMR Chemical Shift Predictions using Density Functional Theory—The Advantage of Long-Range Corrected Functionals

Author(s) -

Mark A. Iron

Publication year - 2017

Publication title -

journal of chemical theory and computation

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 2.001

H-Index - 185

eISSN - 1549-9626

pISSN - 1549-9618

DOI - 10.1021/acs.jctc.7b00772

Subject(s) - density functional theory , isotropy , basis set , solvation , range (aeronautics) , chemical shift , statistical physics , basis (linear algebra) , set (abstract data type) , hybrid functional , materials science , computational chemistry , computational physics , chemistry , physics , mathematics , computer science , molecule , quantum mechanics , geometry , composite material , programming language

The various factors influencing the accuracy of 13 C NMR calculations using density functional theory (DFT), including the basis set, exchange-correlation (XC) functional, and isotropic shielding calculation method, are evaluated. A wide selection of XC functionals (over 70) were considered, and it was found that long-range corrected functionals offer a significant improvement over the other classes of functionals. Based on a thorough study, it is recommended that for calculating NMR chemical shifts (δ) one should use the CSGT method, the COSMO solvation model, and the LC-TPSSTPSS exchange-correlation functional in conjunction with the cc-pVTZ basis set. A selection of problems in natural product identification are considered in light of the newly recommended level of theory.

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