A Benefit of Using the IDSCRF- over UFF-Radii Cavities and Why Joint Correlations of NMR Chemical Shifts Can Be Advantageous: Condensed Pyridines as an IEF-PCM/GIAO/DFT Case Study-Reference-Cited by-同舟云学术

A Benefit of Using the IDSCRF- over UFF-Radii Cavities and Why Joint Correlations of NMR Chemical Shifts Can Be Advantageous: Condensed Pyridines as an IEF-PCM/GIAO/DFT Case Study

Published:2016-11-23 Issue:48 Volume:120 Page:9519-9528
ISSN:1089-5639
Container-title:The Journal of Physical Chemistry A
language:en
Short-container-title:J. Phys. Chem. A

Author:

Nazarski Ryszard B.¹,Justyna Katarzyna²³,Leśniak Stanisław²,Chrostowska Anna³

Affiliation:

1. Department of Theoretical and Structural Chemistry, Faculty of Chemistry, University of Łódź, Pomorska 163, 90-236 Łódź, Poland

2. Department of Organic and Applied Chemistry, Faculty of Chemistry, University of Łódź, Tamka 12, 91-403 Łódź, Poland

3. Institut des Sciences Analytiques et de Physicochimie pour l’Environnement et les Matériaux, IPREM, UMR CNRS 5254, Université de Pau et des Pays de l’Adour, 2 av. Président Pierre Angot, 64053 Pau Cedex 9, France

Funder

Ministry of Science and Higher Education of the Republic of Poland

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jpca.6b10457

Reference106 articles.

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

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

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

4. A comparison of models for calculating nuclear magnetic resonance shielding tensors

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