scholarly journals Hydrogen-Bonding Interactions in Pyridinium-Based Ionic Liquids and Dimethyl Sulfoxide Binary Systems: A Combined Experimental and Computational Study

ACS Omega ◽  
2018 ◽  
Vol 3 (2) ◽  
pp. 1823-1833 ◽  
Author(s):  
Yaqin Zhang ◽  
Hongyan He ◽  
Suojiang Zhang ◽  
Maohong Fan
Keyword(s):  
Hydrogen Bonding ◽  
Ionic Liquids ◽  
Dimethyl Sulfoxide ◽  
Binary Systems ◽  
Computational Study ◽  
Hydrogen Bonding Interactions

scholarly journals A computational study on how structure influences the optical properties in model crystal structures of amyloid fibrils

2017 ◽  
Vol 19 (5) ◽  
pp. 4030-4040 ◽  
Author(s):  
Luca Grisanti ◽  
Dorothea Pinotsi ◽  
Ralph Gebauer ◽  
Gabriele S. Kaminski Schierle ◽  
Ali A. Hassanali
Keyword(s):  
Optical Properties ◽  
Hydrogen Bonding ◽  
Proton Transfer ◽  
Crystal Structures ◽  
Amyloid Fibrils ◽  
Computational Study ◽  
Model Systems ◽  
Hydrogen Bonding Interactions ◽  
Model Crystal ◽  
Different Types

Different types of hydrogen bonding interactions that occur in amyloids model systems and molecular factors that control the susceptibility of the protons to undergo proton transfer and how this couples to the optical properties.

The effect of introducing an ether group into an imidazolium-based ionic liquid in binary mixtures with DMSO

2020 ◽  
Vol 22 (27) ◽  
pp. 15734-15742 ◽  
Author(s):  
Yu Zhou ◽  
Xianzhen Xu ◽  
Zonghua Wang ◽  
Shida Gong ◽  
Hong Chen ◽  
...  
Keyword(s):  
Ionic Liquid ◽  
Hydrogen Bonding ◽  
Dimethyl Sulfoxide ◽  
Binary Mixtures ◽  
Ether Group ◽  
Hydrogen Bonding Interactions

Combined DFT and FTIR investigations reveal interesting hydrogen bonding interactions between dimethyl sulfoxide and an ether-functionalized imidazolium-based ionic liquid.

scholarly journals Simulating Absorption Spectra of Flavonoids in Aqueous Solution: A Polarizable QM/MM Study

Molecules ◽  
2020 ◽  
Vol 25 (24) ◽  
pp. 5853
Author(s):  
Sulejman Skoko ◽  
Matteo Ambrosetti ◽  
Tommaso Giovannini ◽  
Chiara Cappelli
Keyword(s):  
Molecular Dynamics ◽  
Aqueous Solution ◽  
Hydrogen Bonding ◽  
Force Field ◽  
Absorption Spectra ◽  
Computational Study ◽  
Md Simulations ◽  
Quantum Mechanical ◽  
Hydrogen Bonding Interactions

We present a detailed computational study of the UV/Vis spectra of four relevant flavonoids in aqueous solution, namely luteolin, kaempferol, quercetin, and myricetin. The absorption spectra are simulated by exploiting a fully polarizable quantum mechanical (QM)/molecular mechanics (MM) model, based on the fluctuating charge (FQ) force field. Such a model is coupled with configurational sampling obtained by performing classical molecular dynamics (MD) simulations. The calculated QM/FQ spectra are compared with the experiments. We show that an accurate reproduction of the UV/Vis spectra of the selected flavonoids can be obtained by appropriately taking into account the role of configurational sampling, polarization, and hydrogen bonding interactions.

Hydrogen-Bonding Interactions of (CF3)3CH and (CF3)3C−in the Gas Phase. An Experimental (FT-ICR) and Computational Study

2009 ◽  
Vol 113 (23) ◽  
pp. 6422-6429 ◽  
Author(s):  
Andrés Guerrero ◽  
Rebeca Herrero ◽  
Juan Z. Dávalos ◽  
Ivar Koppel ◽  
José-Luis M. Abboud ◽  
...  
Keyword(s):  
Hydrogen Bonding ◽  
Gas Phase ◽  
Computational Study ◽  
Hydrogen Bonding Interactions ◽  
Ft Icr

scholarly journals Crystal structure of chlorido(dimethyl sulfoxide-κS)bis[4-(pyridin-2-yl)benzaldehyde-κ3C2,N]iridium(III) acetonitrile monosolvate

2017 ◽  
Vol 73 (9) ◽  
pp. 1279-1281 ◽  
Author(s):  
Andrew J. Peloquin ◽  
Madelyn B. Smith ◽  
Gary J. Balaich ◽  
Scott T. Iacono
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonding ◽  
Dimethyl Sulfoxide ◽  
Coordination Sphere ◽  
Title Compound ◽  
Octahedral Coordination ◽  
Distorted Octahedral Coordination ◽  
Hydrogen Bonding Interactions ◽  
Distorted Octahedral ◽  
Chloride Ligand

The title compound, [IrCl(C12H8NO)2{(CH3)2SO}]·H3CCN or [IrCl(fppy)2(DMSO)]·H3CCN [where fppy is 4-(pyridin-2-yl)benzaldehyde and DMSO is dimethyl sulfoxide], is a mononuclear iridium(III) complex including two fppy ligands, a sulfur-coordinating DMSO ligand, and one terminal chloride ligand that define a distorted octahedral coordination sphere. The complex crystallizes from 1:1 DMSO–acetonitrile as an acetonitrile solvate. In the crystal, weak C—H...O and C—H...N hydrogen-bonding interactions between adjacent complexes and between the acetonitrile solvent and the complex consolidate the packing.

THEORETICAL STUDY ON INTERACTION BETWEEN IONIC LIQUIDS AND AROMATIC SULFUR COMPOUNDS

2011 ◽  
Vol 10 (01) ◽  
pp. 31-40 ◽  
Author(s):  
YI NIE ◽  
XIANGAI YUAN
Keyword(s):  
Hydrogen Bonding ◽  
Ionic Liquids ◽  
Density Functional ◽  
Sulfur Compound ◽  
Ion Pairs ◽  
Benzene Molecule ◽  
Sulfur Compounds ◽  
Functional Theory ◽  
Hydrogen Bonding Interactions ◽  
Bonding Interaction

It is important to understand how ionic liquids interact with aromatic sulfur compounds in view of ionic liquids application in desulfurization from fuels. Ion pairs of N, N-dialkylimidazolium dialkylphosphate ionic liquids were optimized at the Becke3LYP level of density functional theory. The most stable geometries were obtained. The stable ion pairs indicate there exist hydrogen bonding interactions between them. The calculated interaction energies of ion pairs were found to increase in magnitude with decreasing alkyl chain length, and with decreasing anionic radius. Furthermore, the interactions between the IL and aromatic sulfur compound, and benzene molecule were investigated. The results indicate that there exist hydrogen bonds between them. The calculated interaction energy between IL and sulfur compound is larger than that between IL and benzene. The aromatic ring π - π interaction and hydrogen bonding interaction may be the dominant factors to influence the trend of interaction between ILs and aromatic sulfur compounds.

scholarly journals Electrical Conductivities and Interactions in Binary Mixtures of Imidazolium-Based Ionic Liquids with Acetonitrile and Dimethyl Sulfoxide

2020 ◽  
Vol 71 (2) ◽  
pp. 392-402
Author(s):  
Oana Ciocirlan ◽  
Amalia Stefaniu
Keyword(s):  
Electrical Conductivity ◽  
Ionic Liquids ◽  
Dimethyl Sulfoxide ◽  
Binary Mixtures ◽  
Density Functional ◽  
Binary Systems ◽  
Density Functional Theory Calculations ◽  
Functional Theory ◽  
Electrical Conductivities ◽  
Anion Type

This paper reports experimental electrical conductivities data of eight binary systems of four ionic liquids: 1-butyl-3-methylimidazolium tetrafluoroborate, [Bmim][BF4], 1-hexyl-3-methylimidazolium tetrafluoroborate, [Hmim][BF4], 1-butyl-3-methylimidazolium hexafluorophosphate, [Bmim][PF6] and 1-butyl-2,3-dimethyl-imidazolium tetrafluoroborate, [Bmmim][BF4] with the organic solvents dimethyl sulfoxide (DMSO) and acetonitrile (ACN) at atmospheric pressure and temperatures from 298.15 to 328.15 K. It was found that conductivities in the investigated ionic liquids follow the order: [Bmim][BF4] ] [Bmim][PF6] ][Bmmim][BF4] ] [Hmim][BF4]. Experimental results demonstrate that the binary mixtures possess higher electrical conductivity compared with pure components. Electrical conductivity data were correlated using Casteel�Amis and Arrhenius equations. The molar conductivity was derived from experimental data and fitted to Walden rule. The influence of the cation structure and anion type on the conductivity was discussed, which help understanding the intermolecular interactions in the binary systems. A deeper understanding of the transport behavior of ILs is given by means of density functional theory calculations (DFT)

scholarly journals Acidic Gases Solubility in Bis(2-Ethylhexyl) Sulfosuccinate Based Ionic Liquids Using the Predictive Thermodynamic Model

Membranes ◽  
2020 ◽  
Vol 10 (12) ◽  
pp. 429
Author(s):  
Amal Mechergui ◽  
Alsu I. Akhmetshina ◽  
Olga V. Kazarina ◽  
Maria E. Atlaskina ◽  
Anton N. Petukhov ◽  
...  
Keyword(s):  
Hydrogen Bonding ◽  
Ionic Liquids ◽  
Thermodynamic Properties ◽  
Present Article ◽  
Free Volume ◽  
Molecular Interactions ◽  
Thermodynamic Model ◽  
Acidic Gases ◽  
Screening Model ◽  
Hydrogen Bonding Interactions

To properly design ionic liquids (ILs) adopted for gases separation uses, a knowledge of ILs thermodynamic properties as well their solubilities with the gases is essential. In the present article, solubilities of CO2 and H2S in bis(2-Ethylhexyl)sulfosuccinate based ILs were predicted using the conductor like screening model for real solvents COSMO-RS. According to COSMO-RS calculations, the influence of the cation change was extensively analyzed. The obtained data are used for the prediction of adequate solvent candidates. Moreover, to understand the intrinsic behavior of gases solubility the free volume of the chosen ILs and their molecular interactions with respectively CO2 and H2S were computed. The results suggest that hydrogen bonding interactions in ILs and between ILs and the gases have a pivotal influence on the solubility.

scholarly journals A simple and effective preparation of quercetin pentamethyl ether from quercetin

2018 ◽  
Vol 14 ◽  
pp. 3112-3121 ◽  
Author(s):  
Jin Tatsuzaki ◽  
Tomohiko Ohwada ◽  
Yuko Otani ◽  
Reiko Inagi ◽  
Tsutomu Ishikawa
Keyword(s):  
Hydrogen Bonding ◽  
Dimethyl Sulfoxide ◽  
Room Temperature ◽  
Computational Study ◽  
Dimethyl Sulfate ◽  
Intramolecular Hydrogen Bonding ◽  
Single Product ◽  
Oh Groups ◽  
Methylation Product ◽  
Intramolecular Hydrogen

Among the five hydroxy (OH) groups of quercetin (3,5,7,3',4'-pentahydroxyflavone), the OH group at 5 position is the most resistant to methylation due to its strong intramolecular hydrogen bonding with the carbonyl group at 4 position. Thus, it is generally difficult to synthesize the pentamethyl ether efficiently by conventional methylation. Here, we describe a simple and effective per-O-methylation of quercetin with dimethyl sulfate in potassium (or sodium) hydroxide/dimethyl sulfoxide at room temperature for about 2 hours, affording quercetin pentamethyl ether (QPE) quantitatively as a single product. When methyl iodide was used in place of dimethyl sulfate, the C-methylation product 6-methylquercetin pentamethyl ether was also formed. A computational study provided a rationale for the experimental results.

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