Assessment of a Computational Protocol for Predicting Co-59 NMR Chemical Shift

Matheus G. R. Gomes; Andréa L. F. De Souza; Hélio F. Dos Santos; Wagner B. De Almeida; Diego F. S. Paschoal

doi:10.3390/magnetochemistry9070172

Assessment of a Computational Protocol for Predicting Co-59 NMR Chemical Shift

Matheus G. R. Gomes, Andréa L. F. De Souza, Hélio F. Dos Santos, Wagner B. De Almeida, Diego F. S. Paschoal

Research output: Contribution to Journal › Article › Academic › peer-review

Abstract

In the present study, we benchmark computational protocols for predicting Co-59 NMR chemical shift. Quantum mechanical calculations based on density functional theory were used, in conjunction with our NMR-DKH basis sets for all atoms, including Co, which were developed in the present study. The best protocol included the geometry optimization at BLYP/def2-SVP/def2-SVP/IEF-PCM(UFF) and shielding constant calculation at GIAO-LC-ωPBE/NMR-DKH/IEF-PCM(UFF). This computational scheme was applied to a set of 34 Co(III) complexes, in which, Co-59 NMR chemical shift ranges from +1162 ppm to +15,100 ppm, and these were obtained in distinct solvents (water and organic solvents). The resulting mean absolute deviation (MAD), mean relative deviation (MRD), and coefficient of determination (R2) were 158 ppm, 3.0%, and 0.9966, respectively, suggesting an excellent alternative for studying Co-59 NMR.

Original language	English
Article number	172
Pages (from-to)	1-19
Number of pages	19
Journal	Magnetochemistry
Volume	9
Issue number	7
Early online date	2 Jul 2023
DOIs	https://doi.org/10.3390/magnetochemistry9070172
Publication status	Published - Jul 2023
Externally published	Yes

Bibliographical note

This article belongs to the Special Issue: Nuclear Magnetic Resonance Spectroscopy in Coordination Compounds

Funding

DFSP and MGRG would like to thank the Brazilian agency FAPERJ (E-26/201.141/2019—BOLSA, E-26/010.002261/2019—EMERGENTES, E-26/210.070/2022—DCTR, and E-26/201.336/2022—BOLSA) for the financial support. This study was financed in part by the Coordenação de Aperfeiçoamento de Pessoal de Nível Superior—Brasil (CAPES)—Finance Code 001. HFDS thanks the FAPEMIG (APQ-00591-15) and CNPq (307018/2021-0) for continuing support to the NEQC laboratory.

Funders	Funder number
Coordenação de Aperfeiçoamento de Pessoal de Nível Superior
Conselho Nacional de Desenvolvimento Científico e Tecnológico	307018/2021-0
Fundação Carlos Chagas Filho de Amparo à Pesquisa do Estado do Rio de Janeiro	E-26/201.141/2019, E-26/210.070/2022—DCTR, E-26/010.002261/2019, E-26/201.336/2022—BOLSA
Fundação de Amparo à Pesquisa do Estado de Minas Gerais	APQ-00591-15

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abstract = "In the present study, we benchmark computational protocols for predicting Co-59 NMR chemical shift. Quantum mechanical calculations based on density functional theory were used, in conjunction with our NMR-DKH basis sets for all atoms, including Co, which were developed in the present study. The best protocol included the geometry optimization at BLYP/def2-SVP/def2-SVP/IEF-PCM(UFF) and shielding constant calculation at GIAO-LC-ωPBE/NMR-DKH/IEF-PCM(UFF). This computational scheme was applied to a set of 34 Co(III) complexes, in which, Co-59 NMR chemical shift ranges from +1162 ppm to +15,100 ppm, and these were obtained in distinct solvents (water and organic solvents). The resulting mean absolute deviation (MAD), mean relative deviation (MRD), and coefficient of determination (R2) were 158 ppm, 3.0\%, and 0.9966, respectively, suggesting an excellent alternative for studying Co-59 NMR.",

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AU - De Almeida, Wagner B.

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Assessment of a Computational Protocol for Predicting Co-59 NMR Chemical Shift

Abstract

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