Results 201 to 210 of about 10,690,430 (278)

A comparative study to predict regioselectivity, electrophilicity and nucleophilicity with Fukui function and Hirshfeld charge

Theoretical Chemistry Accounts, 2019
Chunying Rong, Shubin Liu
exaly   +2 more sources

Proposal of a simple and effective local reactivity descriptor through a topological analysis of an orbital‐weighted fukui function

Journal of Computational Chemistry, 2017
Ricardo Pino-Rios, Osvaldo Yañez, Diego Inostroza   +2 more
exaly   +2 more sources

Density functional theory, chemical reactivity, and the Fukui functions [PDF]

Foundations of Chemistry, 2022
AbstractWe review the early works which were precursors of the Conceptual Density Functional Theory. Starting from Thomas–Fermi approximation and from the exact formulation of Density Functional Theory by Hohenberg and Kohn’s theorem, we will introduce electronegativity and the theory of hard and soft acids and bases.
Renato Pucci, G G N Angilella
exaly   +3 more sources

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
Sudhir M Hiremath
exaly   +2 more sources

Topological Analysis of the Fukui Function

Journal of Chemical Theory and Computation, 2010
In this work an alternative to the analysis of the Fukui function will be presented and compared with the traditional condensed function. The topological analysis allows us to define basins corresponding to different regions of the space, and the numerical integration of the density over those volumes gives a number amenable of a chemical ...
Elizabeth Florez, William Tiznado
exaly   +7 more sources

Computational, Reactivity, Fukui Function, Molecular Docking, and Spectroscopic Studies of a Novel (E)-1-Benzyl-3-(2-(Pyrindin-2-yl)Hydrazono)Indolin-2-One

Polycyclic aromatic compounds (Print), 2023
(E)-1-benzyl-3-(2-pyridine-2-yl)hydrazono)indolin-2-one (BPHI), an aromatic moiety, were subjected to a collection of theoretical studies with the help of the Gaussian 09, GaussView 6.0, and Multiwfn-3.8 packages of software. Its molecular geometry, bond
D. Divya, Venkatesan Srinivasan, A. Prabakaran, Chandramohan Uma Maheswari, T. Rajamani, S. Muthu   +5 more
semanticscholar   +1 more source

Synthesis, spectroscopic (FT-IR, FT-Raman, NMR, UV–Visible), NLO, NBO, HOMO-LUMO, Fukui function and molecular docking study of (E)-1-(5-bromo-2-hydroxybenzylidene)semicarbazide

Journal of Molecular Structure, 2017
S Muthu
exaly   +2 more sources

Quantum mechanical and spectroscopic (FT-IR, FT-Raman,1H,13C NMR, UV-Vis) studies, NBO, NLO, HOMO, LUMO and Fukui function analysis of 5-Methoxy-1H-benzo[d]imidazole-2(3H)-thione by DFT studies

Journal of Molecular Structure, 2017
S Muthu
exaly   +2 more sources

Semiempirical Approach to the Fukui Function Analysis of Uric Acid under Different pH Conditions.

Journal of Physical Chemistry A, 2023
Analytic Fukui functions calculated at a first-principles level are combined with experimental pKa values and the calculation of tautomerization energies to obtain the effective regioselectivity of uric acid toward electron-transfer reactions under ...
Roberto E Fontanini, R. Flores-Moreno, Bernardo Zuniga-Gutierrez, S. Kaya, K. Katin, M. Maslov, A. Kochaev   +6 more
semanticscholar   +1 more source

Rapid Computational Approach Towards Designing Singlet-Fission Chromophores by Tuning the Diradical Character of Heteroatom-Doped Polycyclic Aromatic Hydrocarbons Using the Atom-Specific Fukui Function.

Journal of Physical Chemistry A, 2022
Singlet fission (SF) is proposed as a promising method to circumvent the Shockley-Queisser threshold of single junction photovoltaics. Progress towards realizing efficient SF-based devices has been impeded by the fact that only a handful of molecules and
Christina Mariam Mathew, Ann Varghese, Sunish K. Sugunan, V. Thomas   +3 more
semanticscholar   +1 more source