Theoretical gas to liquid shift of 15N isotropic nuclear magnetic shielding in nitromethane using ab initio molecular dynamics and GIAO/GIPAW calculations-Reference-Cited by-同舟云学术

Theoretical gas to liquid shift of 15N isotropic nuclear magnetic shielding in nitromethane using ab initio molecular dynamics and GIAO/GIPAW calculations

Published:2015 Issue:18 Volume:17 Page:12222-12227
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Gerber Iann C.¹²³⁴⁵,Jolibois Franck¹²³⁴⁵

Affiliation:

1. Université de Toulouse-INSA-UPS

2. LPCNO

3. CNRS UMR 5215

4. F-31077 Toulouse

5. France

Abstract

Ab initio molecular dynamic simulations are combined with NMR calculation in order to compute the gas to liquid shift of ¹⁵N magnetic shielding in nitromethane.

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/C5CP00722D

Reference41 articles.

1. Accuracy of Computed 15N Nuclear Magnetic Resonance Chemical Shifts

2. 15N nuclear magnetic shielding scale from gas phase studies

3. 15N NMR Shifts in 13NH3 Liquid and Vapor

4. Nitrogen NMR shieldings of nitroalkanes as a structural and conformational probe

5. Density Functional Theory/GIAO Studies of the 13C, 15N, and 1H NMR Chemical Shifts in Aminopyrimidines and Aminobenzenes: Relationships to Electron Densities and Amine Group Orientations

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