Theoretical investigation of supramolecular hydrogen-bonded choline chloride-based deep eutectic solvents using density functional theory
出版年份 2021 全文链接
标题
Theoretical investigation of supramolecular hydrogen-bonded choline chloride-based deep eutectic solvents using density functional theory
作者
关键词
Density functional theory, Deep eutectic solvents, Supramolecular, Hydrogen bonding, Charge mobility
出版物
CHEMICAL PHYSICS LETTERS
Volume 769, Issue -, Pages 138427
出版商
Elsevier BV
发表日期
2021-02-09
DOI
10.1016/j.cplett.2021.138427
参考文献
相关参考文献
注意:仅列出部分参考文献,下载原文获取全部文献信息。- Structural Properties and Hydrogen-Bonding Interactions in Binary Mixtures Containing a Deep-Eutectic Solvent and Acetonitrile
- (2020) Payam Kalhor et al. JOURNAL OF PHYSICAL CHEMISTRY B
- Insights into supramolecular assembly formation of pyridine tetrazolium and aromatic acid assisted via hydrogen-bonding
- (2020) Yunlei Fu et al. JOURNAL OF MOLECULAR STRUCTURE
- Estimation of the heat capacities of deep eutectic solvents
- (2020) Mehrdad Taherzadeh et al. JOURNAL OF MOLECULAR LIQUIDS
- Designing of benzothiazole based non-fullerene acceptor (NFA) molecules for highly efficient organic solar cells
- (2020) Rao Aqil Shehzad et al. Computational and Theoretical Chemistry
- Deep Eutectic Solvents in Separations: Methods of Preparation, Polarity, and Applications in Extractions and Capillary Electrochromatography
- (2020) Muhammad Qamar Farooq et al. JOURNAL OF CHROMATOGRAPHY A
- A combined electrochemical, infrared and EDXD tool to disclose Deep Eutectic Solvents formation when one precursor is liquid: Glyceline as case study
- (2020) Matteo Bonomo et al. JOURNAL OF MOLECULAR LIQUIDS
- Quantum Mechanical Modeling of the Vibrational Spectra of Minerals with a Focus on Clays
- (2019) James Kubicki et al. Minerals
- Structural, electronic and mechanical properties of single-walled AlN and GaN nanotubes via DFT/B3LYP
- (2019) Giovanne B. Pinhal et al. THEORETICAL CHEMISTRY ACCOUNTS
- Structural Distortion of Cycloalkynes Influences Cycloaddition Rates both by Strain and Interaction Energies
- (2019) Trevor A. Hamlin et al. CHEMISTRY-A EUROPEAN JOURNAL
- Degradation of deep-eutectic solvents based on choline chloride and carboxylic acids
- (2019) Nerea Rodriguez Rodriguez et al. ACS Sustainable Chemistry & Engineering
- Green solvents for the extraction of bioactive compounds from natural products using ionic liquids and deep eutectic solvents
- (2019) Young Hae Choi et al. Current Opinion in Food Science
- Benchmark study of the Linear and Nonlinear Optical Polarizabilities in Proto-type NLO Molecule of Para-Nitroaniline
- (2019) Shabbir Muhammd et al. JOURNAL OF THEORETICAL & COMPUTATIONAL CHEMISTRY
- Dissolution behavior of microcrystalline cellulose in DBU-based deep eutectic solvents: Insights from spectroscopic investigation and quantum chemical calculations
- (2019) Hui Fu et al. JOURNAL OF MOLECULAR LIQUIDS
- Computational and experimental study of propeline: A choline chloride based deep eutectic solvent
- (2019) Elisabete S.C. Ferreira et al. JOURNAL OF MOLECULAR LIQUIDS
- Estimation of electron and hole mobility of 50 homogeneous fullerene amorphous structures (C60, C58B2, C58N2 and C58NB) using a percolation corrected Marcus theory model
- (2019) Alexander Goldberg et al. ORGANIC ELECTRONICS
- The Entropy of Deep Eutectic Solvent Formation
- (2018) Yizhak Marcus Entropy
- Multiple hydrogen bond coordination in three-constituent deep eutectic solvents enhances lignin fractionation from biomass
- (2018) Qinqin Xia et al. GREEN CHEMISTRY
- Computational perspectives on structure, dynamics, gas sorption, and bio-interactions in deep eutectic solvents
- (2017) D.V. Wagle et al. FLUID PHASE EQUILIBRIA
- Ab initio molecular dynamics simulations of SO 2 solvation in choline chloride/glycerol deep eutectic solvent
- (2017) Alexander Korotkevich et al. FLUID PHASE EQUILIBRIA
- Solvatochromic analysis and DFT computational study of an azomaleimide derivative
- (2017) Anton Airinei et al. JOURNAL OF MOLECULAR LIQUIDS
- Nanostructure, hydrogen bonding and rheology in choline chloride deep eutectic solvents as a function of the hydrogen bond donor
- (2017) Ryan Stefanovic et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Gas Solubility and Rheological Behavior of Natural Deep Eutectic Solvents (NADES) via Combined Experimental and Molecular Simulation Techniques
- (2017) Tausif Altamash et al. ChemistrySelect
- London dispersion forces in sterically crowded inorganic and organometallic molecules
- (2017) David J. Liptrot et al. Nature Reviews Chemistry
- Computing organic stereoselectivity – from concepts to quantitative calculations and predictions
- (2016) Qian Peng et al. CHEMICAL SOCIETY REVIEWS
- Mechanisms of CO2 capture in ionic liquids: a computational perspective
- (2016) Maxime Mercy et al. FARADAY DISCUSSIONS
- Extraction of phenolic compounds from virgin olive oil by deep eutectic solvents (DESs)
- (2016) Aránzazu García et al. FOOD CHEMISTRY
- Green extraction of grape skin phenolics by using deep eutectic solvents
- (2016) Marina Cvjetko Bubalo et al. FOOD CHEMISTRY
- Vibrational analysis and formation mechanism of typical deep eutectic solvents: An experimental and theoretical study
- (2016) Siwen Zhu et al. JOURNAL OF MOLECULAR GRAPHICS & MODELLING
- Quantum Chemical Insight into the Interactions and Thermodynamics Present in Choline Chloride Based Deep Eutectic Solvents
- (2016) Durgesh V. Wagle et al. JOURNAL OF PHYSICAL CHEMISTRY B
- Natural deep eutectic solvents as beneficial extractants for enhancement of plant extracts bioactivity
- (2016) Kristina Radošević et al. LWT-FOOD SCIENCE AND TECHNOLOGY
- The application of deep eutectic solvent ionic liquids for environmentally-friendly dissolution and recovery of precious metals
- (2016) Gawen R.T. Jenkin et al. MINERALS ENGINEERING
- Doubly ionic hydrogen bond interactions within the choline chloride–urea deep eutectic solvent
- (2016) Claire R. Ashworth et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Mechanisms of CO2 capture in ionic liquids: a computational perspective
- (2016) Maxime Mercy et al. FARADAY DISCUSSIONS
- Dehydration of natural gas using choline chloride based deep eutectic solvents: COSMO-RS prediction
- (2016) Tayeb Aissaoui et al. Journal of Natural Gas Science and Engineering
- An approach for the rationalization of melting temperature for deep eutectic solvents from DFT
- (2015) Gregorio García et al. CHEMICAL PHYSICS LETTERS
- Deep Eutectic Solvents: Physicochemical Properties and Gas Separation Applications
- (2015) Gregorio García et al. ENERGY & FUELS
- DFT Study of the Energetic and Noncovalent Interactions between Imidazolium Ionic Liquids and Hydrofluoric Acid
- (2015) Marco V. Velarde et al. JOURNAL OF PHYSICAL CHEMISTRY B
- Interfacial Properties of Deep Eutectic Solvents Regarding to CO2 Capture
- (2015) Gregorio García et al. Journal of Physical Chemistry C
- Simulations of room temperature ionic liquids: from polarizable to coarse-grained force fields
- (2015) Mathieu Salanne PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Deep Eutectic Solvents (DESs) and Their Applications
- (2014) Emma L. Smith et al. CHEMICAL REVIEWS
- Experimental and Computational Studies of Choline Chloride-Based Deep Eutectic Solvents
- (2014) Sasha L. Perkins et al. JOURNAL OF CHEMICAL AND ENGINEERING DATA
- Levels of symmetry adapted perturbation theory (SAPT). I. Efficiency and performance for interaction energies
- (2014) Trent M. Parker et al. JOURNAL OF CHEMICAL PHYSICS
- Effect of pulse current on the electrodeposition of copper from choline chloride-ethylene glycol
- (2014) Sujie Xing et al. JOURNAL OF SOLID STATE ELECTROCHEMISTRY
- Polarisabilities of alkylimidazolium ionic liquids
- (2013) Katharina Bica et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- How polar are choline chloride-based deep eutectic solvents?
- (2013) Ashish Pandey et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Deep-eutectic solvents playing multiple roles in the synthesis of polymers and related materials
- (2012) Daniel Carriazo et al. CHEMICAL SOCIETY REVIEWS
- Densities of a deep eutectic solvent based on choline chloride and glycerol and its aqueous mixtures at elevated pressures
- (2012) Rhoda B. Leron et al. FLUID PHASE EQUILIBRIA
- Ionic liquid-based microwave-assisted extraction of essential oil and biphenyl cyclooctene lignans from Schisandra chinensis Baill fruits
- (2011) Chun-hui Ma et al. JOURNAL OF CHROMATOGRAPHY A
- Non-classical diffusion in ionic liquids
- (2011) Alasdair W. Taylor et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Molecular motion and ion diffusion in choline chloride based deep eutectic solvents studied by 1H pulsed field gradient NMR spectroscopy
- (2011) Carmine D'Agostino et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Molar heat capacities of choline chloride-based deep eutectic solvents and their binary mixtures with water
- (2011) Rhoda B. Leron et al. THERMOCHIMICA ACTA
- Nonlocal van der Waals Density Functional Made Simple
- (2009) Oleg A. Vydrov et al. PHYSICAL REVIEW LETTERS
Discover Peeref hubs
Discuss science. Find collaborators. Network.
Join a conversationPublish scientific posters with Peeref
Peeref publishes scientific posters from all research disciplines. Our Diamond Open Access policy means free access to content and no publication fees for authors.
Learn More