In search of the appropriate theoretically justified mixing coefficient in parameter-free hybrid functionals for computing the NMR parameters
Author:
Affiliation:
1. Department of Chemistry
2. College of Sciences
3. Shiraz University
4. Shiraz
5. Iran
Abstract
The parameter-free hybrid density functionals, with theoretically justified mixing coefficients, are recommended to predict the NMR parameters.
Publisher
Royal Society of Chemistry (RSC)
Link
http://pubs.rsc.org/en/content/articlepdf/2015/RA/C4RA13186J
Reference84 articles.
1. Ab Initio Methods for the Calculation of NMR Shielding and Indirect Spin−Spin Coupling Constants
2. Theory and computation of nuclear magnetic resonance parameters
3. The quantum-chemical calculation of NMR indirect spin–spin coupling constants
4. Computational Prediction of1H and13C Chemical Shifts: A Useful Tool for Natural Product, Mechanistic, and Synthetic Organic Chemistry
5. M. Bühl , V. G.Malkin and M.Kaupp, Calculation of NMR and EPR Parameters, Theory and Applications, Wiley-VCH, Weinheim, Germany, 2004
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