Reactivity indices and fluctuation formulas in density functional theory: Isomorphic ensembles and a new measure of local hardness

1995 ◽  
Vol 103 (19) ◽  
pp. 8548-8556 ◽  
Author(s):  
Bart G. Baekelandt ◽  
Andrés Cedillo ◽  
Robert G. Parr
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Functional Theory ◽  
Reactivity Indices ◽  
Local Hardness

scholarly journals Anticancer Indole-Based Chalcones: A Structural and Theoretical Analysis

Molecules ◽  
2019 ◽  
Vol 24 (20) ◽  
pp. 3728 ◽  
Author(s):  
Farid A. Badria ◽  
Saied M. Soliman ◽  
Saleh Atef ◽  
Mohammad Shahidul Islam ◽  
Abdullah Mohammed Al-Majid ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Theoretical Analysis ◽  
Dft Calculations ◽  
Density Functional ◽  
Chemical Potential ◽  
Chemical Reactivity ◽  
Stacking Interactions ◽  
Functional Theory ◽  
Topology Analysis ◽  
Reactivity Indices

The crystal structures of five new chalcones derived from N-ethyl-3-acetylindole with different substituents were investigated: (E)-3-(4-bromophenyl)-1-(1-ethyl-1H-indol-3-yl)prop-2-en-1-one (3a); (E)-3-(3-bromophenyl)-1-(1-ethyl-1H-indol-3-yl)prop-2-en-1-one (3b); (E)-1-(1-ethyl-1H-indol-3-yl)-3-(4-methoxyphenyl)prop-2-en-1-one (3c); (E)-1-(1-ethyl-1H-indol-3-yl)-3-mesitylprop-2-en-1-one (3d); and (E)-1-(1-ethyl-1H-indol-3-yl)-3-(furan-2-yl)prop-2-en-1-one (3e). The molecular packing of the studied compounds is controlled mainly by C–H⋅⋅⋅O hydrogen bonds, C–H⋅⋅⋅π interactions, and π···π stacking interactions, which were quantitatively analyzed using Hirshfeld topology analysis. Using density functional theory (DFT) calculations, the order of polarity (3b ˂ 3d ˂ 3e ˂ 3a ˂ 3c) was determined. Several chemical reactivity indices such as the ionization potential (I), electron affinity (A), chemical potential (μ), hardness (η), electrophilicity (ω) and nucleophilicity (N) indices were calculated, and these properties are discussed and compared. In addition, the antiproliferative activity of the five new chalcones was studied.

Spin-polarized reactivity indices from density functional theory: theory and applications

2009 ◽  
pp. 63-111 ◽  
Author(s):  
Frank De Proft ◽  
Eduardo Chamorro ◽  
Patricia Pérez ◽  
Mario Duque ◽  
Freija De Vleeschouwer ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Theory Theory ◽  
Functional Theory ◽  
Reactivity Indices ◽  
Spin Polarized

Nuclear reactivity indices in the context of spin polarized density functional theory

2006 ◽  
Vol 322 (3) ◽  
pp. 303-310 ◽  
Author(s):  
Carlos Cárdenas ◽  
Al Mokhtar Lamsabhi ◽  
Patricio Fuentealba
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Functional Theory ◽  
Reactivity Indices ◽  
Spin Polarized

scholarly journals A DFT reinvestigation of chemo- and stereoselectivity epoxidation from α- and ɣ-trans himachalene with meta Chloroperoxybenzoic acid

2019 ◽  
Vol 9 (2) ◽  
pp. 133-141
Author(s):  
Abdelhak Ouled Aitouna ◽  
Lahoucine Bahsis ◽  
Hicham Ben El Ayouchia ◽  
Ahmed Chekroun ◽  
Redouan Hammal ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Double Bond ◽  
Density Functional ◽  
Dft Method ◽  
Conceptual Density Functional Theory ◽  
Functional Theory ◽  
Reactivity Indices ◽  
Epoxidation Reaction ◽  
The Density Functional Theory ◽  
Shed Light

In this work the epoxidation reaction of the α- and ɣ-trans himachalene in the presence of meta chloroperoxybenzoic acid (m-CPBA) has been studied within the Density Functional Theory (DFT) method at the B3LYP/6-311G(d,p) level in dichloromethane as a solvent, in order to shed light on the chemo- and stereoselectivity in the course of the reaction. Analysis of the Conceptual Density Functional Theory (CDFT) reactivity indices indicate that the m-CPBA will behave as electrophilic while α- and ɣ-trans himachalene will behave as a nucleophile and the attacks observed experimentally are correctly predicted by the electrophilic Pk + and nucleophilic Pk - Parr functions. The two reactive paths associated with chemo and stereoselectivity approach modes of m-CPBA on C=C reactive sites in α and ɣ-trans himachalene have been analyzed. They showed that m-CPBA reacted as electrophile whereas α- and ɣ- trans himachalene as a nucleophile. The Monoepoxidation of α- and ɣ- trans himachalene leads to the formation of two stereoisomers, on the most substituted double bond "C=C», one of the two is a majority. The diepoxidation reaction of α- and ɣ- trans h

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