New efficient pecS-n (n = 1, 2) basis sets for quantum chemical calculations of 31P NMR chemical shifts-Reference-Cited by-同舟云学术

New efficient pecS-n (n = 1, 2) basis sets for quantum chemical calculations of ³¹P NMR chemical shifts

Published:2023 Issue:28 Volume:25 Page:18728-18741
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Rusakov Yuriy Yu.¹^ORCID,Rusakova Irina L.¹^ORCID

Affiliation:

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

Abstract

New efficient pecS-n (n = 1, 2) basis sets for phosphorus atom have been generated with modern PEC method. The new basis sets are moderate in size and demonstrate very good accuracy in the quantum chemical calculations of 31P NMR chemical shifts.

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2023/CP/D3CP02664G

Reference109 articles.

1. Organophosphorus Azoles Incorporating a Tetra-, Penta-, and Hexacoordinated Phosphorus Atom: NMR Spectroscopy and Quantum Chemistry

2. Recent advances in computational 31 P NMR: Part 1. Chemical shifts

3. Recent advances in computational 31 P NMR: Part 2. Spin-spin coupling constants

4. NMR shielding constants in group 15 trifluorides

5. Towards the versatile DFT and MP2 computational schemes for31P NMR chemical shifts taking into account relativistic corrections

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