What quantum chemical simulations tell us about the infrared spectra, structure and interionic interactions of a bulk ionic liquid-Reference-Cited by-同舟云学术

What quantum chemical simulations tell us about the infrared spectra, structure and interionic interactions of a bulk ionic liquid

Published:2022 Issue:12 Volume:24 Page:7349-7355
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Katsyuba Sergey A.¹^ORCID,Zvereva Elena E.¹²^ORCID

Affiliation:

1. Arbuzov Institute of Organic and Physical Chemistry, FRC Kazan Scientific Centre of RAS, Arbuzov st. 8, 420088, Kazan, Russia

2. IFP Energies Nouvelles, 1 et 4 avenue de Bois-Préau, 92852 Rueil-Malmaison Cedex, France

Abstract

The IR spectra of bulk ionic liquids [Emim][BF4] and [Emim-d][BF4] are reproduced by simulations for cluster ([Emim][BF4])8, characterized by H-bonds of all CH moieties of the imidazolium ring with [BF4]− anions with enthalpies of 1.2–1.5 kcal mol−1.

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2022/CP/D1CP05745F

Reference33 articles.

1. Targeted modifications in ionic liquids – from understanding to design

2. Vibrational Spectroscopy of Ionic Liquids

3. Is There a Simple Way to Reliable Simulations of Infrared Spectra of Organic Compounds?

4. Ionic liquids from the bottom up: Local assembly motifs in [EMIM][BF4] through cryogenic ion spectroscopy

5. Temperature Dependence of Water Vibrational Spectrum: A Molecular Dynamics Simulation Study

Cited by 7 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. Structure and intermolecular interactions in ionic liquid 1‐ethyl‐3‐methylimidazolium bromide and its aqueous solutions investigated by vibrational spectroscopy and quantum chemical computations;Journal of Computational Chemistry;2024-08-14

2. Computationally assisted vibrational spectroscopy of nucleic acid bases. 2. Thymine;Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy;2024-03

3. Computational analysis of the vibrational spectra and structure of aqueous cytosine;Physical Chemistry Chemical Physics;2023

4. Thermodynamics of trans/gauche conformational equilibria and vibrational spectra of 1,2-dihaloethanes in various media;The Journal of Chemical Physics;2022-11-28

5. Hyphenated solvent-free extraction and ionic liquid-involved “sandwich” membranes separation for polysaccharides, phenols and amino acids from bamboo;Industrial Crops and Products;2022-11