Results 231 to 240 of about 10,690,430 (278)

Condensed Fukui function: dependency on atomic charges

Molecular Physics, 1997
The condensed Fukui functions have been calculated using the Mulliken population analysis (MPA) and natural population analysis (NPA) schemes for the molecules BH2F, BH2Cl and trans and cis forms of the FC(O)OF and nitrosoethylene molecules and another isomer of nitrosoethylene, oxazete. The changes in the relative reactive sites of these molecules due
S. ARULMOZHIRAJA, P. KOLANDAIVEL
openaire   +1 more source

On non-negativity of Fukui function indices. II

The Journal of Chemical Physics, 2000
In this article we have tried to critically analyze the factors which cause the condensed Fukui function (FF) indices [f(r)] to attain a negative value in some cases. The evaluation of condensed FF indices needs finite-difference approximation to the electronic charge densities, and the finite-difference approximation needs partitioning of the ...
Ram Kinkar Roy, Kimihiko Hirao, Sourav Pal   +2 more
openaire   +1 more source

Calculation of molecular electrostatic potentials and Fukui functions using density functional methods

Chemical Physics Letters, 1996
Abstract The performance of different density functional methods in the calculation of molecular electrostatic potentials and Fukui functions, i.e. two reactivity indices based on the electron density, is investigated. It turns out, as a whole, that the exact exchange functionals B3LYP and B3PW91 yield results close to accurate electron correlation ...
De Proft, Frank, Martin, Jan M.l., Geerlings, Paul   +2 more
openaire   +3 more sources

A naïve geometrical perspective of Fukui functions: definition of Fukui function skew symmetric matrices described on density function sets

Journal of Mathematical Chemistry, 2012
Recent description on density function (DF) sets of origin shifts is used in the present work to describe in a simple way Fukui functions. The present paper discusses first the possibilities and nuances of the origin shift in sets of three DF, formed by cation, neutral and anion functions; then uses quantum similarity techniques to analyze the ...
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Synthesis, characterization, crystallographic aspects, Fukui function, and photodynamic antifungal chemotherapy investigation of Cd(II)-tricyanomethanide coordination polymer: Insights from DFT

Inorganic Chemistry Communications, 2023
D. Majumdar, Jessica Elizabeth Philip, Burak Tüzün, Sourav Roy   +3 more
semanticscholar   +1 more source

Solvent effect on molecular, electronic parameters, topological analysis and Fukui function evaluation with biological studies of Imidazo [1, 2-a] pyridine-8-carboxylic acid

Journal of Molecular Liquids, 2023
S. Selvakumari, Krishna Murthy Potla, D. Shanthi, Ahmad Irfan, S. Muthu   +4 more
semanticscholar   +1 more source

Polarization justified Fukui functions: The theory and applications for molecules

The Journal of Chemical Physics, 2011
The Fukui functions based on the computable local polarizability vector have been presented for a group of simple molecules. The necessary approximation for the density functional theory softness kernel has been supported by a theoretical analysis unifying and generalizing early concepts produced by the several authors. The exact relation between local
Ludwik, Komorowski, Józef, Lipiński, Paweł, Szarek, Piotr, Ordon   +3 more
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Theoretical structural analysis (FT-IR, FT-R), solvent effect on electronic parameters NLOf, FMO, NBO, MEP, UV (IEFPCM model), Fukui function evaluation with pharmacological analysis on methyl nicotinate

Computational and Theoretical Chemistry, 2022
M. Vennila, R. Rathikha, S. Muthu, A. Jeelani, Ahmad Irfan   +4 more
semanticscholar   +1 more source

Regioselective [3+2] Cycloaddition Synthesis and Theoretical Calculations of New Chromene-pyrazole Hybrids: A DFT-based Parr Function, Fukui Function, Local Reactivity Indexes, and MEP Analysis

Journal of Molecular Structure, 2022
M. M. Ahmed, E.M. Mekky, M. Sanad
semanticscholar   +1 more source

Exploring the maximum Fukui function sites with the frontier-controlled soft-soft reactions using 1,3-dipolar cycloaddition reactions of nitrilium betaines

Journal of Molecular Modeling, 2022
A. Morales‐Bayuelo, J. Sánchez‐Márquez   +1 more
semanticscholar   +1 more source