Basis set dependence of 1H–X spin–spin coupling constants in non-empirical pure DFT framework, X = 1H, 13C, 19F, 35Cl: Case of CHCl=CH–CF3 stereoisomers-Reference-Cited by-同舟云学术

Basis set dependence of 1H–X spin–spin coupling constants in non-empirical pure DFT framework, X = 1H, 13C, 19F, 35Cl: Case of CHCl=CH–CF3 stereoisomers

Published:2021-03-01 Issue:3 Volume:11 Page:035113
ISSN:2158-3226
Container-title:AIP Advances
language:en
Short-container-title:AIP Advances

Author:

Holtomo Olivier¹²^ORCID,Nsangou Mama³⁴^ORCID,Motapon Ousmanou²⁵^ORCID

Affiliation:

1. Department of Physics, Faculty of Science, University of Bamenda, Bambili, P.O. Box 39, Cameroon

2. Department of Physics, Faculty of Science, University of Maroua, Maroua, P.O. Box 814, Cameroon

3. Department of Physics, Higher Teacher’s Training College, University of Maroua, Maroua, P.O. Box 46, Cameroon

4. Department of Physics, Faculty of Science, University of Ngaoundéré, Ngaoundéré, P.O. Box 454, Cameroon

5. Laboratory of Fundamental Physics, Faculty of Science, University of Douala, Douala, P.O. Box 24157, Cameroon

Funder

Abdus Salam International Center for Theoretical Physics

Publisher

AIP Publishing

Subject

General Physics and Astronomy

Link

https://aip.scitation.org/doi/pdf/10.1063/5.0043005

Reference65 articles.

1. Analytical calculation of nuclear magnetic resonance indirect spin–spin coupling constants at the generalized gradient approximation and hybrid levels of density-functional theory

2. The performance of hybrid density functional theory for the calculation of indirect nuclear spin–spin coupling constants in substituted hydrocarbons

3. In search of the appropriate theoretically justified mixing coefficient in parameter-free hybrid functionals for computing the NMR parameters

4. Non-empirical calculations of NMR indirect carbon-carbon coupling constants. Part 11?saturated carbocycles: a reference data set and a practical guide to structural elucidation

5. Theoretical calculations of carbon-hydrogen spin-spin coupling constants

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