Calculation of 15N NMR Chemical Shifts in a Diversity of Nitrogen-Containing Compounds Using Composite Method Approximation at the DFT, MP2, and CCSD Levels-Reference-Cited by-同舟云学术

Calculation of 15N NMR Chemical Shifts in a Diversity of Nitrogen-Containing Compounds Using Composite Method Approximation at the DFT, MP2, and CCSD Levels

Published:2019-08-29 Issue:39 Volume:123 Page:8417-8426
ISSN:1089-5639
Container-title:The Journal of Physical Chemistry A
language:en
Short-container-title:J. Phys. Chem. A

Author:

Semenov Valentin A.¹,Samultsev Dmitry O.¹,Krivdin Leonid B.¹^ORCID

Affiliation:

1. A. E. Favorsky Irkutsk Institute of Chemistry, Siberian Branch of the Russian Academy of Sciences, Favorsky St. 1, 664033 Irkutsk, Russia

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jpca.9b06780

Reference24 articles.

1. Quantum-chemical calculations of NMR chemical shifts of organic molecules: XIII. Accuracy of the calculation of 15N NMR chemical shifts of azines with account taken of solvation effects

2. On the accuracy of the GIAO-DFT calculation of15N NMR chemical shifts of the nitrogen-containing heterocycles - a gateway to better agreement with experiment at lower computational cost

3. Solvent effects in the GIAO-DFT calculations of the15N NMR chemical shifts of azoles and azines

4. Theoretical and experimental study of 15 N NMR protonation shifts

5. Theoretical and experimental 15 N NMR study of enamine-imine tautomerism of 4-trifluoromethyl[b]benzo-1,4-diazepine system

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