Fukui function, electronegativity and hardness in the Kohn-Sham theory

Spectroscopic (FT-IR, NMR, UV-Vis, fluorescence) and DFT studies (molecular structure, IR and NMR spectral assignments, NBO and Fukui function) of Schiff bases derived from 2-chloro-3-quinolinecarboxaldehyde

Журнал структурной химии ◽

10.26902/jsc20180613 ◽

2018 ◽

Vol 59 (6) ◽

Keyword(s):

Molecular Structure ◽

Schiff Bases ◽

Fukui Function ◽

Dft Studies ◽

Ft Ir

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Effect of aqueous environment in chemical reactivity of monolignols. A New Fukui Function Study

Journal of Molecular Graphics and Modelling ◽

10.1016/j.jmgm.2009.07.002 ◽

2009 ◽

Vol 28 (2) ◽

pp. 196-201 ◽

Cited By ~ 7

Author(s):

Carmen Martínez ◽

Miriam Sedano ◽

Jorge Mendoza ◽

Rafael Herrera ◽

Jose G. Rutiaga ◽

...

Keyword(s):

Chemical Reactivity ◽

Fukui Function ◽

Aqueous Environment ◽

Function Study

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Spectroscopic, thermodynamic properties and Fukui Function analysis of (4Z)-2-phenyl-1-{(E)-[4-propan-2-yl)benzylidene]amino}-4-[(thiophen-2-yl)methylidene]-1H-imidazol-5(4H)-one}

Journal of Molecular Structure ◽

10.1016/j.molstruc.2018.10.090 ◽

2019 ◽

Vol 1179 ◽

pp. 76-85

Author(s):

Anshul Uppal ◽

Kamni ◽

Yugal Khajuria

Keyword(s):

Thermodynamic Properties ◽

Function Analysis ◽

Fukui Function

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Molecular structure, FT-IR and UV-Vis spectra, NBO, NPA and Fukui function analysis of (E)-2-((4-bromophenylimino)methyl)-3-methoxyphenol

Acta Crystallographica Section A Foundations and Advances ◽

10.1107/s2053273316095085 ◽

2016 ◽

Vol 72 (a1) ◽

pp. s330-s330

Author(s):

Zeynep Demirciogˇlu ◽

Orhan Büyükgüngör ◽

Çigˇdem Albayrak Kaştaş

Keyword(s):

Molecular Structure ◽

Function Analysis ◽

Fukui Function ◽

Ft Ir

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Two-reactant Fukui function and molecular electrostatic potential analysis of the methyl acrylate binding mode in the complexes with the Ni- and Pd-diimine catalysts

Chemical Physics Letters ◽

10.1016/j.cplett.2004.01.075 ◽

2004 ◽

Vol 386 (4-6) ◽

pp. 346-350 ◽

Cited By ~ 8

Author(s):

Artur Michalak

Keyword(s):

Electrostatic Potential ◽

Methyl Acrylate ◽

Molecular Electrostatic Potential ◽

Binding Mode ◽

Fukui Function ◽

Potential Analysis

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h function: A protonic take on the numerical Fukui function as a graphical descriptor for deprotonation

International Journal of Quantum Chemistry ◽

10.1002/qua.25532 ◽

2017 ◽

Vol 118 (10) ◽

pp. e25532 ◽

Cited By ~ 1

Author(s):

Kayim Pineda-Urbina ◽

Zeferino Gómez-Sandoval ◽

Roberto Flores-Moreno

Keyword(s):

Fukui Function

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Confinement effects on excitation energies and regioselectivity as probed by the Fukui function and the molecular electrostatic potential

Physical Chemistry Chemical Physics ◽

10.1039/b820114e ◽

2009 ◽

Vol 11 (16) ◽

pp. 2862 ◽

Cited By ~ 21

Author(s):

Alex Borgoo ◽

David J. Tozer ◽

Paul Geerlings ◽

Frank De Proft

Keyword(s):

Electrostatic Potential ◽

Molecular Electrostatic Potential ◽

Fukui Function ◽

Confinement Effects ◽

Excitation Energies

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Fukui function and response function for nonlocal and fractional systems

The Journal of Chemical Physics ◽

10.1063/1.4803101 ◽

2013 ◽

Vol 138 (18) ◽

pp. 184108 ◽

Cited By ~ 10

Author(s):

Degao Peng ◽

Weitao Yang

Keyword(s):

Response Function ◽

Fukui Function ◽

Fractional Systems

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Natural orbital Fukui function and application in understanding cycloaddition reaction mechanisms

Physical Chemistry Chemical Physics ◽

10.1039/c2cp40488e ◽

2012 ◽

Vol 14 (28) ◽

pp. 9890 ◽

Cited By ~ 19

Author(s):

Panpan Zhou ◽

Paul W. Ayers ◽

Shubin Liu ◽

Tonglei Li

Keyword(s):

Reaction Mechanisms ◽

Cycloaddition Reaction ◽

Fukui Function ◽

Natural Orbital

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Local reactivity through fukui function on endohedral mono-metallofullerenes

Physica E Low-dimensional Systems and Nanostructures ◽

10.1016/j.physe.2018.08.027 ◽

2019 ◽

Vol 105 ◽

pp. 186-195 ◽

Cited By ~ 4

Author(s):

J.G. Rodríguez-Zavala

Keyword(s):

Fukui Function ◽

Local Reactivity

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