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Interactive Chemical Reactivity Exploration [PDF]
ChemPhysChem, 2014 AbstractElucidating chemical reactivity in complex molecular assemblies of a few hundred atoms is, despite the remarkable progress in quantum chemistry, still a major challenge. Black‐box search methods to find intermediates and transition‐state structures might fail in such situations because of the high‐dimensionality of the potential energy surface.
Alain Vaucher +2 more
exaly +6 more sources
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, 2020
Molecular orbitals are critical in the rationalization of several chemical reactions. Thus, the frontier molecular orbital theory, proposed by Fukui's group, postulated the importance of the Highest Occupied Molecular Orbital (HOMO) and the Lowest ...
L. Braga +3 more
semanticscholar +1 more source
Molecular orbitals are critical in the rationalization of several chemical reactions. Thus, the frontier molecular orbital theory, proposed by Fukui's group, postulated the importance of the Highest Occupied Molecular Orbital (HOMO) and the Lowest ...
L. Braga +3 more
semanticscholar +1 more source
Photo-Modulated Spatially Confined Chemical Reactivity in a Single Silver Nanoprism.
ACS Nano, 2020Single atom and single particle catalysis is an area of considerable topical interest due to their potential in understanding important fundamental processes and applications across several areas.
Sushrut Bhanushali +7 more
semanticscholar +1 more source
The chemical and biochemical reactivity of dichlorvos
Archives of Toxicology, 1978The chemical structure, reactivity and metabolic fate of the insecticide dichlorvos (2,2-dichlorovinyl dimethyl phosphate) are discussed in relation to the possible genotoxicity of this and other methyl phosphate triesters. Recent attempts to demonstrate the methylation of DNA following exposure of bacteria and animals to dichlorvos are reviewed.
A S, Wright, D H, Hutson, M F, Wooder
openaire +2 more sources
2022
Expanding on the concepts outlined in the first chapter, the general reactivity of the carbonyl group is presented, now including the presence of substituents on the carbon. Nucleophilic addition may compete with hydrogen abstraction from the alpha carbon and addition may take place under thermodynamic or kinetic control, and may require acid catalysis.
openaire +1 more source
Expanding on the concepts outlined in the first chapter, the general reactivity of the carbonyl group is presented, now including the presence of substituents on the carbon. Nucleophilic addition may compete with hydrogen abstraction from the alpha carbon and addition may take place under thermodynamic or kinetic control, and may require acid catalysis.
openaire +1 more source
A Singularity Model for Chemical Reactivity
Chemistry - A European Journal, 2010AbstractThis article proposes a model for chemical reactivity that involves singularities (“catastrophes”) in the timing of bond‐making and bond‐breaking events. The common stapler is a good mechanical analogy: As hand‐pressure is increased on the machine, the staple hardly changes its configuration until the staple suddenly bends.
Rafik Karaman, Fred Menger
exaly +3 more sources
, 2020
The MN12SX density functional, in connection with the Def2TZVP basis set, was assessed together with the SMD solvation model (Solvation Model based on the Density) in the presence of water (the so called MN12SX/Def2TZVP/ H2O model chemistry) for the ...
N. Flores-Holguín +2 more
semanticscholar +1 more source
The MN12SX density functional, in connection with the Def2TZVP basis set, was assessed together with the SMD solvation model (Solvation Model based on the Density) in the presence of water (the so called MN12SX/Def2TZVP/ H2O model chemistry) for the ...
N. Flores-Holguín +2 more
semanticscholar +1 more source
Theory of surface chemical reactivity
Russian Journal of Physical Chemistry B, 2007Fundamental reactivity concepts of relevance to the reactivity of transition metal surfaces are reviewed using elementary quantum-chemical concepts. The Newns-Anderson tight binding model of chemisorption is presented and subsequently used to outline the electronic structure characteristics of weak versus strong chemisorption. Fundamental concepts such
Santen, van, R.A., Neurock, M.
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Quantum Mechanical Tunneling Is Essential to Understanding Chemical Reactivity
, 2020Quantum mechanical tunneling is a consequence of the wave nature of particles that implies that a particle can penetrate a potential energy barrier even though there is insufficient energy to overcome it.
P. Schreiner
semanticscholar +1 more source
Intrinsic Chemical Reactivity of Silicon Electrode Materials: Gas Evolution
, 2020In this work, we explore how the chemical reactivity toward an aprotic battery electrolyte changes as a function of lithium salt and silicon surface termination chemistry.
Claire L. Seitzinger +10 more
semanticscholar +1 more source