Spectroscopic and Computational Insight into the Intermolecular Interactions between Zwitter-Type Ionic Liquids and Water Molecules

ChemPhysChem ◽  
2010 ◽  
Vol 11 (8) ◽  
pp. 1711-1717 ◽  
Author(s):  
HoSeok Park ◽  
Young Mee Jung ◽  
Seong Ho Yang ◽  
Weonho Shin ◽  
Jung Ku Kang ◽  
...  
Keyword(s):  
Ionic Liquids ◽  
Intermolecular Interactions ◽  
Water Molecules ◽  
Insight Into

scholarly journals An insight into the intermolecular vibrational modes of dicationic ionic liquids through far-infrared spectroscopy and DFT calculations

RSC Advances ◽  
2019 ◽  
Vol 9 (52) ◽  
pp. 30269-30276 ◽  
Author(s):  
Luca Guglielmero ◽  
Lorenzo Guazzelli ◽  
Alessandra Toncelli ◽  
Cinzia Chiappe ◽  
Alessandro Tredicucci ◽  
...  
Keyword(s):  
Ionic Liquids ◽  
Infrared Spectroscopy ◽  
Dft Calculations ◽  
Intermolecular Interactions ◽  
Far Infrared ◽  
Vibrational Modes ◽  
Far Infrared Spectroscopy ◽  
Dicationic Ionic Liquids ◽  
Insight Into

The minimal cluster of ions represents a reliable and computationally affordable model for the exploration of the intermolecular interactions of dicationic ionic liquids.

Dynamics of Ion Locking in Doubly Polymerized Ionic Liquids

2020 ◽  
Author(s):  
Swati Arora ◽  
Julisa Rozon ◽  
Jennifer Laaser
Keyword(s):  
Dielectric Constant ◽  
Ionic Liquid ◽  
Ionic Liquids ◽  
Ion Pairs ◽  
Polymer Chains ◽  
Ion Motion ◽  
Charged Species ◽  
Broadband Dielectric Spectroscopy ◽  
Covalently Linked ◽  
Insight Into

<div>In this work, we investigate the dynamics of ion motion in “doubly-polymerized” ionic liquids (DPILs) in which both charged species of an ionic liquid are covalently linked to the same polymer chains. Broadband dielectric spectroscopy is used to characterize these materials over a broad frequency and temperature range, and their behavior is compared to that of conventional “singly-polymerized” ionic liquids (SPILs) in which only one of the charged species is attached to the polymer chains. Polymerization of the DPIL decreases the bulk ionic conductivity by four orders of magnitude relative to both SPILs. The timescales for local ionic rearrangement are similarly found to be approximately four orders of magnitude slower in the DPILs than in the SPILs, and the DPILs also have a lower static dielectric constant. These results suggest that copolymerization of the ionic monomers affects ion motion on both the bulk and the local scales, with ion pairs serving to form strong physical crosslinks between the polymer chains. This study provides quantitative insight into the energetics and timescales of ion motion that drive the phenomenon of “ion locking” currently under investigation for new classes of organic electronics.</div>

Methanol–methanol and methanol–water systems: the intermolecular interactions controlling the transition from small clusters to the liquid phase

2017 ◽  
Vol 19 (25) ◽  
pp. 16765-16774 ◽  
Author(s):  
Margarita Albertí ◽  
Anna Amat ◽  
Antonio Aguilar ◽  
Fernando Pirani
Keyword(s):  
Liquid Phase ◽  
Intermolecular Interactions ◽  
Water Systems ◽  
Water Molecules ◽  
Small Clusters

The present paper focuses on the characterization of the properties of methanol and water molecules in gas and liquid enviroments.

scholarly journals Effect of Ionic Liquids on the Physical Properties of the Newly Synthesized Conducting Polymer

2018 ◽  
Vol 2018 ◽  
pp. 1-8 ◽  
Author(s):  
Dong Uk Lee ◽  
Jin Yeong Jeong ◽  
Ji Woong Han ◽  
Gi-Chung Kwon ◽  
Pankaj Attri ◽  
...  
Keyword(s):  
Raman Spectroscopy ◽  
Ionic Liquids ◽  
Conducting Polymer ◽  
Optical Devices ◽  
Polymer Mixtures ◽  
Confocal Raman Spectroscopy ◽  
Vis Spectroscopy ◽  
Film Roughness ◽  
Confocal Raman ◽  
Insight Into

Conducting polymer has many applications in electronics, optical devices, sensors, and so on; however, there is still a massive scope of improvement in this area. Therefore, towards this aim, in this study, we synthesized a new thiophene-based conducting polymer, 2-heptadecyl-5-hexyl-6-(5-methylthiophen-2-yl)-4-(5-((E)-prop-1-enyl)thiophen-2-yl)-5H-pyrrolo[3,4-d]thiazole (HHMPT). Further, to increase its application, the interactions between the conducting polymer (HHMPT) and ionic liquids (ILs) were investigated by UV-Vis spectroscopy, FTIR spectroscopy, and confocal Raman spectroscopy techniques. Moreover, film roughness and conductivity of the polymer film with or without ILs were also studied. The imidazolium- and ammonium family ILs with the potential to interact with the newly synthesized conducting polymer were used. The results of the interaction studies revealed that the imidazolium family IL-polymer mixtures and ammonium family IL-polymer mixtures have almost similar conductivity at low concentration of ILs. This study provides an insight into the combined effect of a polymer and ILs and may generate many theoretical and experimental opportunities.

scholarly journals Crystal structure of zwitterionic 2-[bis(2-methoxyphenyl)phosphaniumyl]-4-methylbenzenesulfonate monohydrate dichloromethane monosolvate

2016 ◽  
Vol 72 (2) ◽  
pp. 229-232
Author(s):  
Hongyang Zhang ◽  
Ge Feng ◽  
Alexander S. Filatov ◽  
Richard F. Jordan
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Intermolecular Interactions ◽  
Title Compound ◽  
Water Molecules ◽  
Sulfonate Group ◽  
Centrosymmetric Dimer ◽  
Bond Lengths ◽  
Compound C

In the title compound, C21H21O5PS·H2O·CH2Cl2, the phosphonium–sulfonate zwitterion has the acidic H atom located on the P atom rather than the sulfonate group. The S—O bond lengths [1.4453 (15)–1.4521 (14) Å] are essentially equal. In the crystal, the water molecules bridge two zwitterionsviaOwater—H...Osulfonatehydrogen bonds into a centrosymmetric dimer. The dimers are further linked by weak CAryl—H...Osulfonatehydrogen bonds into chains extending along [100]. The PH+group is not involved in intermolecular interactions.

scholarly journals Insight into molecular-level interactions between imidazolium-based ionic liquids and cellulose combining NMR, SAXS and MD simulations

2019 ◽  
Vol 75 (a1) ◽  
pp. a268-a268
Author(s):  
Aparna Annamraju ◽  
Nicholas D. Smith ◽  
Loukas Petridis ◽  
Hugh O'Neill ◽  
Sai Venkatesh Pingali ◽  
...  
Keyword(s):  
Ionic Liquids ◽  
Molecular Level ◽  
Md Simulations ◽  
Insight Into

Intermolecular interactions between imidazolium- and cholinium-based ionic liquids and lysozyme: regularities and peculiarities

2022 ◽  
pp. 118426
Author(s):  
Artashes A. Khachatrian ◽  
Timur A. Mukhametzyanov ◽  
Dmitry G. Yakhvarov ◽  
Oleg G. Sinyashin ◽  
Bulat F. Garifullin ◽  
...  
Keyword(s):  
Ionic Liquids ◽  
Intermolecular Interactions

Hydration States of Cholinium Phosphate-Type Ionic Liquids as a Function of Water Content

2019 ◽  
Vol 72 (5) ◽  
pp. 392 ◽  
Author(s):  
Yohsuke Nikawa ◽  
Seiji Tsuzuki ◽  
Hiroyuki Ohno ◽  
Kyoko Fujita
Keyword(s):  
Ionic Liquids ◽  
Water Content ◽  
Alkyl Chain ◽  
Hydroxyl Group ◽  
Water Molecules ◽  
Hydroxyl Groups ◽  
Ion Structure ◽  
Activity Measurements ◽  
Microscopic Interactions ◽  
Dynamics Simulations

We investigated the hydration states of cholinium phosphate-type ionic liquids (ILs) in relation to ion structure, focusing on the influence of the hydroxyl group of the cation and the alkyl chain length of the anion. Water activity measurements provided information on the macroscopic hydration states of the hydrated ILs, while NMR measurements and molecular dynamics simulations clearly showed the microscopic interactions and coordination of the water molecules. The hydrogen bonding networks in these ILs were influenced by the anion structure and water content, and the mobility of water molecules was influenced by the number of hydroxyl groups in the cation and anion.

scholarly journals Energy, orbital and structural stacking landscape of a purine homodimer system

2020 ◽  
Vol 139 (10) ◽  
Author(s):  
Tomasz Sierański
Keyword(s):  
Potential Energy ◽  
Intermolecular Interactions ◽  
Potential Energy Surfaces ◽  
Natural Bond Orbital ◽  
Natural Bond Orbital Analysis ◽  
Energy Sources ◽  
Energy Decomposition ◽  
Energy Surfaces ◽  
Orbital Analysis ◽  
Insight Into

Abstract The multidimensional study, combining the extensive calculations of potential energy surfaces for the parallel-displaced configurations and methods such as energy decomposition and natural bond orbital analysis, has been carried out. The resulted data give an energy, orbital and structural landscapes of this biologically essential system. The balance of the two energy sources, electrostatic and dispersion, is clearly visible. The obtained results, taken as a whole, provide an insight into the hierarchy of intermolecular interactions in the purine system, together with their sources.

scholarly journals Unexpected Intrinsic Lability of Thiol-Functionalized Carboxylate Imidazolium Ionic Liquids

Molecules ◽  
2019 ◽  
Vol 24 (19) ◽  
pp. 3571
Author(s):  
Andrea Mezzetta ◽  
Lorenzo Poderelli ◽  
Felicia D’Andrea ◽  
Christian Silvio Pomelli ◽  
Cinzia Chiappe ◽  
...  
Keyword(s):  
Thermal Stability ◽  
Ionic Liquids ◽  
Side Reaction ◽  
Switching Systems ◽  
Reaction Conditions ◽  
Imidazolium Ionic Liquids ◽  
Methyl Carbonate ◽  
Imidazolium Ring ◽  
Redox Switching ◽  
Insight Into

New thiol-functionalized carboxylate ionic liquids (ILs), varying both for the cation and for the anion structures, have been prepared as new potential redox switching systems by reacting either 3-mercapto propionic acid (3-MPA) or N-acetyl-cysteine (NAC) with commercially available methyl carbonate ILs. Different ratios of thiol/disulfide ILs were obtained depending both on the acid employed in the neutralization reaction and on the reaction conditions used. Surprisingly, the imidazolium ILs displayed limited thermal stability which resulted in the formation of an imidazole 2-thione and a new sulfide ionic liquid. Conversely, the formation of the imidazole 2-thione was not observed when phosphonium disulfide ILs were heated, thus confirming the involvement of the imidazolium ring in an unexpected side reaction. An insight into the mechanism of the decomposition has been provided by means of DFT calculations.

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