Results 111 to 120 of about 4,840 (219)

Solvent Effects and Mechanism for a Nucleophilic Aromatic Substitution from QM/MM Simulations

, 2016
The nucleophilic aromatic substitution (SNAr) reaction between azide ion and 4-fluoronitrobenzene has been investigated using QM/MM and DFT/PCM calculations in protic and dipolar aprotic solvents.
William L. Jorgensen (1284114), Orlando Acevedo (534481)   +1 more
core   +1 more source

Structure-making solvation of ferulic acid across protic and aprotic solvents: viscosity experiments, simulations, and implications for antioxidant function

Solvent structure-making is an important feature of molecular organization in liquids as it shapes thermodynamic, dynamic and reactive properties. In this paper, we combine experimental and computational approaches to elucidate the structure-making ...
Politeo, Olivera, Vraneš, Milan, Tomaš, Renato, Požar, Martina, Herenda, Safija, Guettari, Moez   +5 more
core   +1 more source

Superlubricity and Corrosion Inhibition Properties of Solvate Ionic Liquids in Hybrid Carbon Fiber Reinforced Plastic–Steel Interfaces

Advanced Engineering Materials, Volume 28, Issue 19, 7 October 2026.
Solvate ionic liquids lubrication reduced the coefficient of friction by ∼60% compared to dry sliding, reaching steady‐state values as low as 0.04–0.05. Corrosion weight‐loss measurements in 1 M HCl further demonstrated significant inhibition behavior, with only 100 ppm of [Li(G3)][TFSI] (∼68.5 μL/L) reducing corrosion‐product weight loss by 63 ...
Sameh Dabees, Timothy Harte, Bhagya Dharmasiri, Y. Athulya Wickramasingha, David J. Hayne, Daniel J. Eyckens, Luke C. Henderson   +6 more
wiley   +1 more source

An efficient synthesis of tertiary amines from nitriles in aprotic solvents

, 2012
Tertiary amines are utilized extensively as non-nucleophilic proton scavengers for a number of organic transformations. Herein we report the efficient syntheses of tertiary alkyl amines from their corresponding alkyl nitriles in the presence of a ...
Byers, Philip, Yehl, Jenna, Kowalsick, Amanda, Haaf, Michael P., Shares, Jonathan   +4 more
core  

Michael–type reactions of β-nitrostyrenes with piperidine: effect of solvents on reactivity and reaction mechanism [PDF]

, 2014
Present report deals with the effect of solvent on the kinetics and mechanism of Michael-type reaction of ƒÒ-nitrostyrene with piperidine. Three different types of solvents are used for the study namely, nonpolar (chloroform, toluene, hexane), dipolar ...
Sahu, Tushar Kanta, Meher, Sameer Kumar
core  

Hydrogen Bonding in ortho-Substituted Arylamides: The Influence of Protic Solvents

, 2016
We combine molecular modeling and NMR methods to better understand intramolecular hydrogen bonding (H-bonding) in a frequently used arylamide foldamer building block, ortho-methoxy-N-methylbenzamide.
Zhiwei Liu (151279), Dahui Liu (1316139), Richard C. Remsing (1235913), Guillermo Moyna (2348689), Vojislava Pophristic (2348692)   +4 more
core   +1 more source

A New Class of S_N2 Reactions Catalyzed by Protic Solvents:  Facile Fluorination for Isotopic Labeling of Diagnostic Molecules

, 2016
Aprotic solvents are usually preferred for the SN2 reactions, because nucleophilicity and hence SN2 reactivity are severely retarded by the influence of the partial positive charge of protic solvents.
Seung Jun Oh (2473048), Dong Wook Kim (92904), Young-Ho Oh (2380099), Sungyul Lee (1751056), Hee Seup Kil (2473045), Dae Hyuk Moon (2148502), Doo-Sik Ahn (1981669), Jin Sook Ryu (2515069), Dae Yoon Chi (1545922), Jae Seung Kim (469176), Sang Ju Lee (2515072)   +10 more
core   +1 more source

Multiparametric evaluation of structure-photophysical activity correlation: A case study of pyrene-tethered chalcone

Acta Chimica Slovenica
Molecular structures with unique functionalities show interesting photophysical properties. The structure-photophysical activity correlation of synthesized pyrene tethered chalcone (PTC) molecule was envisaged from its solvatochromic shift in 14 ...
Moumin Husain Dar, Syed Andleeb Ishaq, Parvaiz Ahmad Dar, Albieza, Irshad Mohiuddin, Masood Ahmad Rizvi   +5 more
doaj   +1 more source

Solid–liquid equilibrium of γ-sorbitol in polar protic/aprotic organic solvents : Solubility determination, thermodynamic analysis and molecular dynamics assisted insights on prominent interactions

Despite being of paramount importance for developing the biorefinery concept and being a highly versatile building block to synthesize a plethora of biobased molecules, experimental data on the solubility of sorbitol in pure organic solvents and heat ...
Svärd, Michael,, Iborra, Montserrat,, Tejero, Javier,, Ramírez, Eliana,, Soto, Rodrigo,   +4 more
core   +1 more source

Ag nanoparticles on arginine-cyanoguanidine functionalized magnetic g-C3N4: A catalyst for nitroaromatic hydrogenation and regioselective click reactions

Heliyon
This study describes the development of a novel hybrid nanocatalyst that was obtained by doping magnetic g-C3N4 with Ag nanoparticles and modifying it with arginine and cyanoguanidine (Ag@Fe3O4-g-C3N4-Arg-CG).
Mansoureh Daraie, Mahmood Tajbakhsh, Ali Ayati, Sara Rashidi   +3 more
doaj   +1 more source