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GIAO 13C NMR Calculation with Sorted Training Sets Improves Accuracy and Reliability for Structural Assignation

https://doi.org/10.1021/acs.joc.0c01451

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What this work says

Outgoing claims: the papers this work cites, builds on, or argues with.

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NMR chemical shifts in MNDO approximation: Parameters and results for H, C, N, and O

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Structure Validation of Natural Products by Quantum-Mechanical GIAO Calculations of 13C NMR Chemical Shifts GIAO=gauge including atomic orbitals.

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Determination of the Relative Stereochemistry of Flexible Organic Compounds by Ab Initio Methods: Conformational Analysis and Boltzmann-Averaged GIAO 13C NMR Chemical Shifts GIAO=gauge including atomic orbitals.

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Computational Chemistry to the Rescue: Modern Toolboxes for the Assignment of Complex Molecules by GIAO NMR Calculations

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Systematic studies on the computation of nuclear magnetic resonance shielding constants and chemical shifts: The density functional models

inferredcites →https://doi.org/10.1002/jcc.21786openalex-snapshot

How reliable are GIAO calculations of 1H and 13C NMR chemical shifts? A statistical analysis and empirical corrections at DFT (PBE/3z) level

inferredcites →https://doi.org/10.1002/mrc.2350openalex-snapshot

Remarks on GIAO‐DFT predictions of 13C chemical shifts

inferredcites →https://doi.org/10.1002/mrc.4986openalex-snapshot

Solvent optimization and conformational flexibility effects on 1H and 13C NMR scaling factors

inferredcites →https://doi.org/10.1002/qua.25196openalex-snapshot

On the HALA effect in the NMR carbon shielding constants of the compounds containing heavy p‐elements

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Software update: the ORCA program system, version 4.0

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Scaling factors for carbon NMR chemical shifts obtained from DFT B3LYP calculations

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Efficient Protocol for Accurately Calculating 13 C Chemical Shifts of Conformationally Flexible Natural Products: Scope, Assessment, and Limitations

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Beyond DP4: an Improved Probability for the Stereochemical Assignment of Isomeric Compounds using Quantum Chemical Calculations of NMR Shifts

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High-Throughput in Silico Structure Validation and Revision of Halogenated Natural Products Is Enabled by Parametric Corrections to DFT-Computed 13 C NMR Chemical Shifts and Spin–Spin Coupling Constants

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Development of a 13C NMR Chemical Shift Prediction Procedure Using B3LYP/cc-pVDZ and Empirically Derived Systematic Error Correction Terms: A Computational Small Molecule Structure Elucidation Method

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DiCE: Diastereomeric in Silico Chiral Elucidation, Expanded DP4 Probability Theory Method for Diastereomer and Structural Assignment

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Structure Determination of a Chloroenyne from Laurencia majuscula Using Computational Methods and Total Synthesis

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NMR Chemical Shifts of Trace Impurities: Industrially Preferred Solvents Used in Process and Green Chemistry

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Xylarichalasin A, a Halogenated Hexacyclic Cytochalasan from the Fungus Xylaria cf. curta

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Determination of Relative Configuration in Organic Compounds by NMR Spectroscopy and Computational Methods

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Computational Prediction of 1 H and 13 C Chemical Shifts: A Useful Tool for Natural Product, Mechanistic, and Synthetic Organic Chemistry

inferredcites →https://doi.org/10.1021/ct400780fopenalex-snapshot

Benchmarking Hydrogen and Carbon NMR Chemical Shifts at HF, DFT, and MP2 Levels

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Assigning Stereochemistry to Single Diastereoisomers by GIAO NMR Calculation: The DP4 Probability

inferredcites →https://doi.org/10.1021/jo401833bopenalex-snapshot

Improving the Accuracy of Computed 13C NMR Shift Predictions by Specific Environment Error Correction: Fragment Referencing

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Assigning the Stereochemistry of Pairs of Diastereoisomers Using GIAO NMR Shift Calculation

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Calculating Accurate Proton Chemical Shifts of Organic Molecules with Density Functional Methods and Modest Basis Sets

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A Multi-standard Approach for GIAO 13 C NMR Calculations

inferredcites →https://doi.org/10.1021/jo971176vopenalex-snapshot

NMR Chemical Shifts of Common Laboratory Solvents as Trace Impurities

inferredcites →https://doi.org/10.1021/jp990523xopenalex-snapshot

Correlation of Empirical δ(TMS) and Absolute NMR Chemical Shifts Predicted by ab Initio Computations

inferredcites →https://doi.org/10.1039/c7ob01379eopenalex-snapshot

Doubling the power of DP4 for computational structure elucidation

inferredcites →https://doi.org/10.1039/c8cp04056gopenalex-snapshot

NMR shielding constants in group 15 trifluorides

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Assessment of density functional methods for nuclear magnetic resonance shielding calculations

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A comparison of models for calculating nuclear magnetic resonance shielding tensors

inferredcites →https://doi.org/10.1186/1758-2946-3-8openalex-snapshot

Confab - Systematic generation of diverse low-energy conformers

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