Shortfall of B3LYP in Reproducing NMR J CH Couplings in Some Isomeric Epoxy Structures with Strong Stereoelectronic Effects: A Benchmark Study on DFT Functionals-Reference-Cited by-同舟云学术

Shortfall of B3LYP in Reproducing NMR J CH Couplings in Some Isomeric Epoxy Structures with Strong Stereoelectronic Effects: A Benchmark Study on DFT Functionals

Published:2018-01-12 Issue:5 Volume:19 Page:631-642
ISSN:1439-4235
Container-title:ChemPhysChem
language:en
Short-container-title:ChemPhysChem

Author:

Adamson Jasper¹^ORCID,Nazarski Ryszard B.²^ORCID,Jarvet Jüri¹³^ORCID,Pehk Tõnis¹,Aav Riina⁴^ORCID

Affiliation:

1. National Institute of Chemical Physics and Biophysics; Akadeemia tee 23 12618 Tallinn Estonia

2. Theoretical and Structural Chemistry Group; Department of Physical Chemistry; Faculty of Chemistry; University of Lodz; Pomorska 163/165 90-236 Łódź Poland

3. Current address: Department of Biochemistry and Biophysics; Arrhenius Laboratories; Stockholm University; Svante Arrhenius väg 16 10691 Stockholm Sweden

4. Department of Chemistry and Biotechnology; Tallinn University of Technology; Akadeemia tee 15 12618 Tallinn Estonia

Funder

Ministry of Science and Higher Education of the Republic of Poland

Estonian Ministry of Education and Research

Estonian Ministry of Education and Research through Grants

European Regional Development Fund

Publisher

Wiley

Subject

Physical and Theoretical Chemistry,Atomic and Molecular Physics, and Optics

Reference161 articles.

1. Contact Electron‐Spin Coupling of Nuclear Magnetic Moments