Orbital-weighted dual descriptor for the study of local reactivity of systems with (quasi-) degenerate states
An alternative response function, based on the dual descriptor in terms of Koopmans'
approximation, is hereby proposed for the description of chemical reactivity in systems with …
approximation, is hereby proposed for the description of chemical reactivity in systems with …
Why is the dual descriptor a more accurate local reactivity descriptor than Fukui functions?
JI Martínez-Araya - Journal of Mathematical Chemistry, 2015 - Springer
A mathematical analysis reveals that dual descriptor is a more accurate tool than
nucleophilic and electrophilic Fukui functions. Although Fukui function has the capability of …
nucleophilic and electrophilic Fukui functions. Although Fukui function has the capability of …
Chemical reactivity descriptors for ambiphilic reagents: dual descriptor, local hypersoftness, and electrostatic potential
The second-order response of the electron density with respect to changes in electron
number, known as the dual descriptor, has been established as a key reactivity indicator for …
number, known as the dual descriptor, has been established as a key reactivity indicator for …
Spectroscopic, XRD, Hirshfeld surface and DFT approach (chemical activity, ECT, NBO, FFA, NLO, MEP, NPA& MPA) of (E)-4-bromo-2-[(4-bromophenylimino) methyl] …
In the present work, the compound (E)-4-bromo-2-[(4-bromophenylimino) methyl]-6-
ethoxyphenol was synthesized and characterized by spectroscopic (FT-IR and UV–Vis) and …
ethoxyphenol was synthesized and characterized by spectroscopic (FT-IR and UV–Vis) and …
Computational study of the chemical reactivity properties of the Rhodamine B molecule
D Glossman-Mitnik - Procedia Computer Science, 2013 - Elsevier
The M06 family of density functionals has been assessed for the calculation of the molecular
structure and properties of the Rhodamine B molecule. The chemical reactivity descriptors …
structure and properties of the Rhodamine B molecule. The chemical reactivity descriptors …
Revisiting electroaccepting and electrodonating powers: proposals for local electrophilicity and local nucleophilicity descriptors
The electrophilicity index, μ2/2η, where μ is the chemical potential and η is the hardness,
has been defined by Parr, Von Szentpaly, and Liu (J. Am. Chem. Soc., 1999, 121, 1922) as …
has been defined by Parr, Von Szentpaly, and Liu (J. Am. Chem. Soc., 1999, 121, 1922) as …
Molecular reactivity and absorption properties of melanoidin blue-G1 through conceptual DFT
This computational study presents the assessment of eleven density functionals that include
CAM-B3LYP, LC-wPBE, M11, M11L, MN12L, MN12SX, N12, N12SX, wB97, wB97X and …
CAM-B3LYP, LC-wPBE, M11, M11L, MN12L, MN12SX, N12, N12SX, wB97, wB97X and …
Charge density and chemical reactions: a unified view from conceptual DFT
Conceptual density-functional theory (DFT) provides a mathematical framework for using
changes of the electron density to understand chemical reactions and chemical reactivity …
changes of the electron density to understand chemical reactions and chemical reactivity …
Local reactivity descriptors from degenerate frontier molecular orbitals
J Martínez - Chemical Physics Letters, 2009 - Elsevier
Conceptual Density Functional Theory (DFT) has proposed a set of local descriptors to
measure the reactivity on specific sites of a molecule, as an example dual descriptor has …
measure the reactivity on specific sites of a molecule, as an example dual descriptor has …
Computational study of the chemical reactivity of the Blue-M1 intermediate melanoidin
This study assessed eight density functionals that include CAM-B3LYP, LC-ω PBE, M11,
MN12SX, N12SX, ω B97, ω B97X, and ω B97XD related to the Def2TZVP basis sets …
MN12SX, N12SX, ω B97, ω B97X, and ω B97XD related to the Def2TZVP basis sets …