Molecular aggregation in liquid acetic acid: insight from molecular dynamics/quantum mechanics modelling of structural and NMR properties-Reference-Cited by-同舟云学术

Molecular aggregation in liquid acetic acid: insight from molecular dynamics/quantum mechanics modelling of structural and NMR properties

Published:2019 Issue:27 Volume:21 Page:14811-14820
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Lengvinaitė Dovilė¹²³⁴⁵,Aidas Kęstutis¹²³⁴⁵^ORCID,Kimtys Liudvikas¹²³⁴⁵

Affiliation:

1. Institute of Chemical Physics

2. Faculty of Physics

3. Vilnius University

4. LT-10257 Vilnius

5. Lithuania

Abstract

Quantum mechanics/molecular dynamics approaches have been applied to unveil the anomalous upfield shift of the ¹H NMR signal of acetic acid by going from low-concentration solution in cyclohexane to the neat liquid.

Funder

Lietuvos Mokslo Taryba

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/C9CP01892A

Reference70 articles.

1. Vapor phase association in acetic and trifluoroacetic acids. Thermal conductivity measurements and molecular orbital calculations

2. Hydrogen Bond Studies. 39. Reinvestigation of the Crystal Structure of Acetic Acid (at +5 degrees C and -190 degrees C).

3. The role played by C–H...O and C–H...N interactions in determining molecular packing and conformation

4. Molecular Orbital Study of Crystalline Acetic Acid. 2. Aggregates in One, Two, and Three Dimensions

5. Proton magnetic resonance studies of fluoride and acetate solutions in glacial acetic acid. The shielding and thermodynamics of strong hydrogen bonds

Cited by 12 articles. 订阅此论文施引文献订阅此论文施引文献，注册后可以免费订阅5篇论文的施引文献，订阅后可以查看论文全部施引文献

1. Hydrogen-bond network in an equimolar acetic acid–water mixture as studied by neutron scattering and density functional theory;The Journal of Chemical Physics;2023-12-12

2. FTIR spectroscopy and molecular level insight of diluted aqueous solutions of acetic acid;Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy;2023-12

3. Charge transport in protic ionic liquids: Effect of protonation state in 1-methylimidazolium – acetate/trifluoroacetate mixtures;Journal of Molecular Liquids;2023-11

4. Structural Studies of Monounsaturated and ω-3 Polyunsaturated Free Fatty Acids in Solution with the Combined Use οf NMR and DFT Calculations—Comparison with the Liquid State;Molecules;2023-08-20

5. NMR and DFT studies of monounsaturated and ω-3 polyunsaturated free fatty acids in the liquid state reveal a novel atomistic structural model of DHA;Journal of Molecular Liquids;2023-04