Results 261 to 270 of about 17,415,045 (319)

Calculation of Fukui Functions Without Differentiating to the Number of Electrons. 3. Local Fukui Function and Dual Descriptor

Journal of Chemical Theory and Computation, 2008
An alternative approach for the calculation of DFT-based reactivity descriptors involving derivatives of the energy with respect to the number of electrons and the external potential is further evaluated. Using functional derivatives with respect to the external potential, the finite difference approximation was avoided for the local calculation of the
Tim, Fievez, Nick, Sablon, Frank, De Proft, Paul W, Ayers, Paul, Geerlings   +4 more
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Spectroscopic (FT-IR, FT-Raman, NMR and UV-Vis), ELF, LOL, NBO, and Fukui function investigations on (5-bromo-benzofuran-3-yl)-acetic acid hydrazide (5BBAH): Experimental and theoretical approach

Journal of Molecular Structure, 2019
Experimental and theoretical spectroscopic studies were performed for the (5-Bromo-benzofuran-3-yl)-acetic acid hydrazide (5BBAH) molecule. The research work was performed in two levels.
S. S. Khemalapure, V. S. Katti, C. S. Hiremath, Sudhir M. Hiremath, M. Basanagouda, Shivaraj B. Radder   +5 more
semanticscholar   +1 more source

Computing Fukui functions without differentiating with respect to electron number. II. Calculation of condensed molecular Fukui functions

The Journal of Chemical Physics, 2007
The Fukui function is a frequently used DFT concept in the description of a system’s regioselective preferences to undergo electrophilic, nucleophilic, or radical attacks. Until now, this function has usually been evaluated using finite difference approximations.
Sablon, Nick, De Proft, Frank, Ayers, P.w., Geerlings, Paul   +3 more
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Atom Condensed Fukui Function in Condensed Phases and Biological Systems and Its Application to Enzymatic Fixation of Carbon Dioxide.

Journal of Physical Chemistry A, 2020
Local reactivity descriptors such as atom condensed Fukui functions are promising computational tools to study chemical reactivity at specific sites within a molecule. Their applications have been mainly focused on isolated molecules in their most stable
J. Oller, D. A. Saez, Esteban Vöhringer-Martinez   +2 more
semanticscholar   +1 more source

Symmetry Conservation in Fukui Functions

Journal of Chemical Theory and Computation, 2009
The problem of symmetry breaking in the evaluation of Fukui functions is addressed. It is also demonstrated that a reliable solution of the problem can be achieved using analytic methods. An automatic method that avoids occurrence of symmetry breaks has been implemented in a computer code and is described here.
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Fukui function: the MO viewpoint revisited

Il Nuovo Cimento D, 1990
It is shown that the density functional definition of the Fukui function leads, when applied to the LCAO-MO formulation, to the familiar density contour maps of the frontier orbitals.
M. Giambiagi, M. Segre de Giambiagi
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Molecular structure, spectroscopic (FT-IR, FT-Raman) studies, Homo–Lumo and Fukui function calculations of 2-Acetyl amino-5-bromo- 4 methyl pyridine by density functional theory

Chemical Data Collections, 2019
In this work, FT-IR and FT-Raman spectra of 2 acetylamino -5-bromo 4 methyl pyridine were carried out by using DFT/B3LYP method with 6-311++G(d,p) basis set.
K. R. Santhy, M. Daniel Sweetlin, S. Muthu, C. S. Abraham, M. Raja   +4 more
semanticscholar   +1 more source

On non-negativity of Fukui function indices

The Journal of Chemical Physics, 1999
In this paper we have analyzed the factors which cause Fukui function (FF) indices to be negative, when evaluated in condensed form through crude finite difference approximation. Inability to take care of the relaxation effect and improper charge partitioning techniques have been cited to be the probable reasons.
Ram Kinkar Roy, Sourav Pal, Kimihiko Hirao   +2 more
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Modeling temporary anions in density functional theory: Calculation of the Fukui function

The Journal of Chemical Physics, 2007
Two approaches are investigated for modeling electron densities of temporary anions in density functional theory (DFT). Both rely on an artificial binding of the excess electron, in one case by a compact basis set and in the other by a potential wall.
Tozer, D.j., De Proft, Frank
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Comparative Study of Molecular Docking, Structural, Electronic, Vibrational Spectra and Fukui Function Studies of Thiadiazole Containing Schiff Base – A Complete Density Functional Study

Polycyclic aromatic compounds (Print), 2020
A detailed first principle study on the three thiadiazole containing Schiff base ligands having phenol, chloro and bromo combinations has been carried out [Density functional theory-DFT/B3LYP/6-311 G (d, p)].
A. K. Pandey, V. Baboo, V. N. Mishra, Vinti Singh, A. Dwivedi   +4 more
semanticscholar   +1 more source