Quantum chemical calculations of31P NMR chemical shifts: scopes and limitations-Reference-Cited by-同舟云学术

Quantum chemical calculations of31P NMR chemical shifts: scopes and limitations

Published:2015 Issue:10 Volume:17 Page:6976-6987
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Latypov Shamil K.¹²³⁴⁵,Polyancev Fedor M.¹²³⁴⁵,Yakhvarov Dmitry G.¹²³⁴⁵,Sinyashin Oleg G.¹²³⁴⁵

Affiliation:

1. A.E. Arbuzov Institute of Organic and Physical Chemistry

2. Kazan Scientific Center

3. Russian Academy of Sciences

4. Kazan

5. Russian Federation

Abstract

High level of theory is not necessarily needed to obtain rather accurate predictions of³¹P chemical shifts by GIAO method. For example, the PBE1PBE/6-311G(2d,2p)//PBE1PBE/6-31+G(d) combination allowed to obtain good results for variety of middle-size organophosphorus compounds (M= 200–700 Da).

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2015/CP/C5CP00240K

Reference105 articles.

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2. Prediction of the 1H and 13C NMR Spectra of α-d-Glucose in Water by DFT Methods and MD Simulations

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4. Quantum Mechanical Calculations of Conformationally Relevant1H and13C NMR Chemical Shifts of N-, O-, and S-Substituted Calixarene Systems

5. Structure-NMR chemical shift relationships for novel functionalized derivatives of quinoxalines

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