Molecular electrostatic potential analysis: A powerful tool to interpret and predict chemical reactivity
The molecular electrostatic potential (MESP) V (r) data derived from a reliable quantum
chemical method has been widely used for the interpretation and prediction of various …
chemical method has been widely used for the interpretation and prediction of various …
Computational ligand descriptors for catalyst design
DJ Durand, N Fey - Chemical reviews, 2019 - ACS Publications
Ligands, especially phosphines and carbenes, can play a key role in modifying and
controlling homogeneous organometallic catalysts, and they often provide a convenient …
controlling homogeneous organometallic catalysts, and they often provide a convenient …
Imidazolium Ionic Liquids, Imidazolylidene Heterocyclic Carbenes, and Zeolitic Imidazolate Frameworks for CO2 Capture and Photochemical Reduction
S Wang, X Wang - Angewandte Chemie International Edition, 2016 - Wiley Online Library
Imidazolium ionic liquids (ILs), imidazolylidene N‐heterocyclic carbenes (NHCs), and
zeolitic imidazolate frameworks (ZIFs) are imidazolate motifs which have been extensively …
zeolitic imidazolate frameworks (ZIFs) are imidazolate motifs which have been extensively …
Molecular electrostatic potential topology analysis of noncovalent interactions
Conspectus The topology of molecular electrostatic potential (MESP), V (r), derived from a
reliable quantum chemical method has been used as a powerful tool for the study of …
reliable quantum chemical method has been used as a powerful tool for the study of …
Thermodynamic Aspects of Electrocatalytic CO2 Reduction in Acetonitrile and with an Ionic Liquid as Solvent or Electrolyte
Y Matsubara, DC Grills, Y Kuwahara - Acs Catalysis, 2015 - ACS Publications
The electrochemical reduction of CO2 has been proposed as a key sustainable energy
technology to produce C1 feedstocks (eg, CO) and useful fuels (eg, formic acid and …
technology to produce C1 feedstocks (eg, CO) and useful fuels (eg, formic acid and …
Quantification and classification of substituent effects in organic chemistry: A theoretical molecular electrostatic potential study
Substituent effects in organic chemistry are generally described in terms of experimentally
derived Hammett parameters whereas a convenient theoretical tool to study these effects in …
derived Hammett parameters whereas a convenient theoretical tool to study these effects in …
Structurally simple complexes of CO 2
LJ Murphy, KN Robertson, RA Kemp… - Chemical …, 2015 - pubs.rsc.org
The ability to bind CO2 through the formation of low-energy, easily-broken, bonds could
prove invaluable in a variety of chemical contexts. For example, weak bonds to CO2 would …
prove invaluable in a variety of chemical contexts. For example, weak bonds to CO2 would …
The Real Role of N-Heterocyclic Carbene in Reductive Functionalization of CO2: An Alternative Understanding from Density Functional Theory Study
Q Zhou, Y Li - Journal of the American Chemical Society, 2015 - ACS Publications
The mechanisms of reductive functionalization of CO2 to formamide catalyzed by N-
heterocyclic carbene (NHC) were comprehensively studied with DFT calculations. New …
heterocyclic carbene (NHC) were comprehensively studied with DFT calculations. New …
Highly efficient electrochemical reduction of CO 2 into formic acid over lead dioxide in an ionic liquid–catholyte mixture
The development of efficient electrocatalytic systems for CO2 conversion with high current
density and high Faradaic efficiency simultaneously is crucially important but challenging …
density and high Faradaic efficiency simultaneously is crucially important but challenging …
Liberation of N-heterocyclic carbenes (NHCs) from thermally labile progenitors: protected NHCs as versatile tools in organo-and polymerization catalysis
S Naumann, MR Buchmeiser - Catalysis Science & Technology, 2014 - pubs.rsc.org
This mini-review describes the thermal in situ generation of N-heterocyclic carbenes (NHCs)
from various heat sensitive precursors for use in organocatalysis and in polymer chemistry …
from various heat sensitive precursors for use in organocatalysis and in polymer chemistry …