Quantum chemical calculations of <sup>31</sup> P NMR chemical shifts: scopes and limitations

K. Latypov, Shamil; M. Polyancev, Fedor; G. Yakhvarov, Dmitry; G. Sinyashin, Оleg

doi:10.1039/c5cp00240k

Public

Quantum chemical calculations of 31 P NMR chemical shifts: scopes and limitations

Published in Physical Chemistry Chemical Physics • Jan 1, 2015

Authors:

Shamil K. Latypov

Fedor M. Polyancev

Dmitry G. Yakhvarov

Abstract

The aim of this work is to convince practitioners of (31)P NMR methods to regard simple GIAO quantum chemical calculations as a safe tool in structural analysis of organophosphorus compounds. A comparative analysis of calculated GIAO versus experimental (31)P NMR chemical shifts (CSs) for a wide ran...

Subject

Quantum chemical

Chemical shift

Computational chemistry

Research Assistant

AI chat, annotations, notes & similar papers

Finding related papers...

Discussions

(0)

No comments yet

Be the first to share your thoughts!