Computing Paramagnetic ¹³ C NMR Chemical Shifts of Cobalt(II) Porphyrins with the eXtended ONIOM Method

Zhipeng Ke; Jingwei Weng; Michael Bühl; Xin Xu

doi:10.1021/acs.jctc.6c00339

June 2, 2026Journal of Chemical Theory and Computation

Computing Paramagnetic ¹³ C NMR Chemical Shifts of Cobalt(II) Porphyrins with the eXtended ONIOM Method

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Key Points

To develop a reliable method for calculating paramagnetic NMR (pNMR) chemical shifts in large paramagnetic molecules.
Employs the extended ONIOM method to compute shifts
Focuses on molecules with a single paramagnetic center
Aims for cost-effectiveness and reliability in calculations.
Demonstrates feasibility of computing pNMR chemical shifts
Highlights reliability in large paramagnetic molecules
Establishes the method as cost-effective for practical applications.

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Implication

Computes paramagnetic NMR chemical shifts in cobalt(II) porphyrins, suggesting a cost-effective method for large molecules.

Abstract

functional as a cost-effective and reliable approach for calculating pNMR chemical shifts in large paramagnetic molecules featuring a single paramagnetic center with one unpaired electron.

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Cite This Study

Ke et al. (2026) studied this question.

synapsesocial.com/papers/6a2116cfd499ed480b16fb2f https://doi.org/10.1021/acs.jctc.6c00339

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Computing Paramagnetic ¹³ C NMR Chemical Shifts of Cobalt(II) Porphyrins with the eXtended ONIOM Method

Key Points

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Implication

Abstract

Discussion

Cite This Study

Computing Paramagnetic ¹³ C NMR Chemical Shifts of Cobalt(II) Porphyrins with the eXtended ONIOM Method

Key Points

Ask about this paper

Implication

Abstract

Discussion

Cite This Study

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