scholarly journals Theoretical study on the microscopic mechanism of lignin solubilization in Keggin-type polyoxometalate ionic liquids

2020 ◽  
Vol 22 (5) ◽  
pp. 2878-2886 ◽  
Author(s):  
Zhaoyang Ju ◽  
Weihua Xiao ◽  
Xiaoqian Yao ◽  
Xin Tan ◽  
Blake A. Simmons ◽  
...  
Keyword(s):  
Ionic Liquids ◽  
Theoretical Study ◽  
Theoretical Calculations ◽  
Microscopic Mechanism ◽  
Keggin Type

The microscopic mechanism of lignin solubilization in Keggin-type polyoxometalate ionic liquids had been studied by theoretical calculations.

scholarly journals Hydroxyl Functionalized Pyridinium Ionic Liquids: Experimental and Theoretical Study on Physicochemical and Electrochemical Properties

2019 ◽  
Vol 7 ◽  
Author(s):  
Kallidanthiyil Chellappan Lethesh ◽  
Sigvart Evjen ◽  
Jaganathan Joshua Raj ◽  
Denis C. D. Roux ◽  
Vishwesh Venkatraman ◽  
...  
Keyword(s):  
Ionic Liquids ◽  
Electrochemical Properties ◽  
Theoretical Study

scholarly journals Imidazole-based ionic liquids as rheological modifiers of heavy crude oil: An experimental and theoretical study

AIP Advances ◽  
2021 ◽  
Vol 11 (3) ◽  
pp. 035204
Author(s):  
Omar Martínez-Mora ◽  
Diana Campa-Guevara ◽  
Rocío Meza-Gordillo ◽  
Rodrigo Sánchez ◽  
Magali Salas-Reyes ◽  
...  
Keyword(s):  
Ionic Liquids ◽  
Crude Oil ◽  
Theoretical Study ◽  
Heavy Crude Oil ◽  
Heavy Crude

Theoretical Study of Amino Acid-Based Ionic Liquids Interacting with Carbon Nanosystems

2015 ◽  
Vol 119 (48) ◽  
pp. 27080-27094 ◽  
Author(s):  
Cesar Herrera ◽  
Rafael Alcalde ◽  
Gregorio García ◽  
Mert Atilhan ◽  
Santiago Aparicio
Keyword(s):  
Ionic Liquids ◽  
Amino Acid ◽  
Theoretical Study

scholarly journals Experimental and Theoretical Study of the Enthalpy of Formation of 3,6-Diphenyl-1,2,4,5-Tetroxane Molecule

2002 ◽  
Vol 2 ◽  
pp. 455-460 ◽  
Author(s):  
N.L. Jorge ◽  
L.C.A. Leiva ◽  
M.G. Castellanos ◽  
M.E. Gomez Vara ◽  
L.F.R. Cafferata ◽  
...  
Keyword(s):  
Vapor Pressure ◽  
Enthalpy Of Formation ◽  
Vapor Phase ◽  
Theoretical Study ◽  
Theoretical Calculations ◽  
Basis Set ◽  
Sublimation Enthalpy ◽  
Combustion Heat ◽  
Different Temperatures ◽  
The Enthalpy Of Formation

We report the results obtained for the experimental determination and the theoretical calculation of the enthalpy of formation of 3,6-diphenyl-1,2,4,5-tetroxane molecule. The experimental work was performed using a macrocalorimeter to measure the combustion heat, and the sublimation enthalpy was determined via the measurement of the vapor pressure at equilibrium with the vapor phase at different temperatures resorting to the Clapeyron-Claussius equation. Theoretical calculations were performed using semiempirical AM1 and PM3 methods as well asab initiotechniques at the 3-21, 6-31G(d,p), and 6-311G(d,p) basis set levels.

Difference in chemical bonding between lithium and sodium salts: influence of covalency on their solubility

2017 ◽  
Vol 19 (26) ◽  
pp. 17366-17372 ◽  
Author(s):  
Su Chen ◽  
Jun Ishii ◽  
Shunsuke Horiuchi ◽  
Masahiro Yoshizawa-Fujita ◽  
Ekaterina I Izgorodina
Keyword(s):  
Ionic Liquids ◽  
Chemical Bonding ◽  
Theoretical Study ◽  
Lithium Salts ◽  
Sodium Salts ◽  
The Difference

The current theoretical study explains the difference in solubility between lithium and sodium salts in ionic liquids due to increased covalency in lithium salts.

SEMICONDUCTOR BEHAVIOR OF 2, 5-AROMATIC DISUBSTITUTED PYROLLES, AN EXPERIMENTAL AND THEORETICAL STUDY

2012 ◽  
Vol 1483 ◽  
Author(s):  
L. Fomina ◽  
C. Y. León Valdivieso ◽  
G. Zaragoza Galán ◽  
M. Bizarro ◽  
I. P. Zaragoza ◽  
...  
Keyword(s):  
Thin Films ◽  
Nitrogen Atom ◽  
Theoretical Study ◽  
Theoretical Calculations ◽  
Electrical Characterization ◽  
Semiconductor Behavior ◽  
Substituted Pyrroles ◽  
Nitro Benzene

ABSTRACTTheoretical calculations were performed on 2, 5-aromatic substituted pyrroles which have a nitro-benzene or a cyano-benzene link to the nitrogen atom of the pyrrol fragment. The molecules manifested interesting semiconductor behavior that was confirmed when thin films were prepared and their corresponding electrical characterization undertaken. The reason for this behavior is discussed, with reference to the electron withdrawing feature of the substituents in the benzene chain.

C–H bond cleavage occurring on a Rh(v) intermediate: a theoretical study of Rh-catalyzed arene azidation

2018 ◽  
Vol 8 (6) ◽  
pp. 1645-1651 ◽  
Author(s):  
Song Liu ◽  
Xiaotian Qi ◽  
Ling-Bo Qu ◽  
Ruopeng Bai ◽  
Yu Lan
Keyword(s):  
Theoretical Study ◽  
Theoretical Calculations ◽  
Bond Cleavage

Our theoretical calculations indicated that the oxidation of Rh(iii) to Rh(v) by PhI(OAc)OTs is a facile process. Subsequent electrophilic deprotonation was shown to occur from a Rh(v) intermediate rather than a Rh(iii) intermediate.

Unexpected proton mobility in the bulk phase of cholinium-based ionic liquids: new insights from theoretical calculations

2017 ◽  
Vol 19 (19) ◽  
pp. 11869-11880 ◽  
Author(s):  
Marco Campetella ◽  
Maria Montagna ◽  
Lorenzo Gontrani ◽  
Eleonora Scarpellini ◽  
Enrico Bodo
Keyword(s):  
Ionic Liquids ◽  
Aspartic Acid ◽  
Theoretical Calculations ◽  
Bulk Phase ◽  
Proton Mobility ◽  
A Chain

A chain of aspartic acid anions connected by H-bonds exchanging protons.

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