Proton NMR relaxation from molecular dynamics: intramolecular and intermolecular contributions in water and acetonitrile-Reference-Cited by-同舟云学术

Proton NMR relaxation from molecular dynamics: intramolecular and intermolecular contributions in water and acetonitrile

Published:2019 Issue:48 Volume:21 Page:26621-26629
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Philips Adam¹²³⁴⁵^ORCID,Autschbach Jochen¹²³⁴⁵^ORCID

Affiliation:

1. Department of Chemistry

2. University at Buffalo

3. State University of New York

4. Buffalo

5. USA

Abstract

Accurate ¹H NMR relaxation rates for protons in pure water and acetonitrile are computed via ab initio and force field molecular dynamics. Dipole–dipole and spin-rotation mechanisms are considered.

Funder

National Science Foundation

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2019/CP/C9CP04976B

Reference60 articles.

1. Nuclear Spin Relaxation by Translational Diffusion

2. Nuclear Magnetic Relaxation by Intermolecular Dipole-Dipole Interactions

3. COMMENT ON THE ARTICLES: "NUCLEAR MAGNETIC RELAXATION BY INTERMOLECULAR DIPOLE–DIPOLE INTERACTIONS", AND "NUCLEAR SPIN RELAXATION IN LIQUID AND SOLID METHANE: ISOTOPE EFFECTS"

4. Nuclear Spin Relaxation by Translational Diffusion in Liquid Ethane

5. Rotational Diffusion of Spherical‐Top Molecules in Liquids

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