Solvent optimization and conformational flexibility effects on 1 H and 13 C NMR scaling factors
Author:
Affiliation:
1. Department of Chemistry University of California Davis California
Funder
National Science Foundation
Publisher
Wiley
Subject
General Materials Science,General Chemistry
Link
https://onlinelibrary.wiley.com/doi/pdf/10.1002/mrc.4986
Reference60 articles.
1. Computational Prediction of 1H and 13C Chemical Shifts: A Useful Tool for Natural Product, Mechanistic, and Synthetic Organic Chemistry
2. (b)CHESHIRE Chemical Shift Repository with Coupling Constants Added Too.http://cheshirenmr.info
3. Correlation of Empirical δ(TMS) and Absolute NMR Chemical Shifts Predicted by ab Initio Computations
4. Computed 13C NMR Chemical Shifts via Empirically Scaled GIAO Shieldings and Molecular Mechanics Geometries. Conformation and Configuration from 13C Shifts
5. Quantum-Chemical Simulation of 1H NMR Spectra. 2. Comparison of DFT-Based Procedures for Computing Proton–Proton Coupling Constants in Organic Molecules
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