scholarly journals DFT reactivity indices in confined many-electron atoms

2005 ◽  
Vol 117 (5) ◽  
pp. 379-386 ◽  
Author(s):  
Jorge Garza ◽  
Rubicelia Vargas ◽  
Norberto Aquino ◽  
K. D. Sen
Keyword(s):  
Reactivity Indices ◽  
Dft Reactivity Indices

scholarly journals Reactivity and mechanism of nucleophilic addition reaction of amine with alkene: A systematic DFT study

2019 ◽  
Vol 8 (1) ◽  
pp. 25-29
Author(s):  
Zouhair Lakbaibi ◽  
Adil Jaafar ◽  
Hicham Ben El Ayouchia ◽  
Mohamed Tabyaoui ◽  
Abdelghani Boussaoud
Keyword(s):  
Dft Calculations ◽  
Nucleophilic Addition ◽  
Addition Reaction ◽  
Dft Study ◽  
Methane Sulfonate ◽  
Reactivity Indices ◽  
Nucleophilic Addition Reaction ◽  
Systematic Understanding ◽  
Dft Reactivity Indices ◽  
Step Mechanism

The reactivity and mechanism of the nucleophilic addition reaction of diethylamine 1 and 1-cyano-2-phenylvinyl methane sulfonate 2 have been studied for systematic understanding of this relevant organic transformation, using DFT calculations method at the B3LYP/6-311G(d,p) computational levels. Analysis of the conceptual DFT reactivity indices allows explaining the reactivity, and the calculated nucleophilic and electrophilic Parr functions at the reactive sites of reagents 1 and 2, respectively, allows explaining correctly the regioselectivity observed experimentally. The study has also been applied to predict the mechanism of amine with alkene. Interestingly, the study predicts a switch to a two-step mechanism due to the higher polar character of this zw-type nucleophilic addition reaction.

scholarly journals Synthesis of Some Pyrimidine, Pyrazole, and Pyridine Derivatives and Their Reactivity Descriptors

2018 ◽  
Vol 2018 ◽  
pp. 1-11 ◽  
Author(s):  
Nour E. A. Abd El-Sattar ◽  
Eman H. K. Badawy ◽  
M. S. A. Abdel-Mottaleb
Keyword(s):  
Proton Transfer ◽  
Gas Phase ◽  
Electronic Structures ◽  
Density Functional ◽  
Keto Form ◽  
Functional Theory ◽  
Reactivity Descriptors ◽  
Reactivity Indices ◽  
Dft Reactivity Indices ◽  
Theory Framework

A series of novel pyrimidine (2, 3), pyrazole (4, 5), and pyridine (6) derivatives were synthesized using a chalcone-bearing thiophene nucleus (1). The target compounds were synthesized by reaction of compound (1) with urea, thiourea, malononitrile, hydrazine hydrate, and 2,4-dinitrophenyl hydrazine, respectively. Molecular electronic structures have been modeled within density functional theory framework (DFT). Reactivity indices and electrostatic surface potential maps (ESP maps) allow us to establish trends that enable making predictions about chemical characteristics of the newly synthesized molecules and their proton transfer tautomers. Proton transfer is generally more favored in solution than in the gas phase. In acetonitrile, keto-form tautomers and thione-form tautomers become more energetically stable than the corresponding enol or thiol tautomers due to solvent-induced enhancement in the molecular polarity identified by computed dipole moment.

Cyclopolymerization Reactions of Diallyl Monomers: Exploring Electronic and Steric Effects Using DFT Reactivity Indices

2009 ◽  
Vol 113 (30) ◽  
pp. 8704-8711 ◽  
Author(s):  
İlke Uğur ◽  
Freija De Vleeschouwer ◽  
Nurcan Tüzün ◽  
Viktorya Aviyente ◽  
Paul Geerlings ◽  
...  
Keyword(s):  
Steric Effects ◽  
Reactivity Indices ◽  
Dft Reactivity Indices ◽  
Electronic And Steric Effects

scholarly journals Bronchial reactivity indices are determinants of health-related quality of life in patients with stable asthma

Thorax ◽  
2010 ◽  
Vol 65 (9) ◽  
pp. 795-800 ◽  
Author(s):  
C. Cisneros ◽  
F. Garcia-Rio ◽  
D. Romera ◽  
C. Villasante ◽  
R. Giron ◽  
...  
Keyword(s):  
Quality Of Life ◽  
Determinants Of Health ◽  
Health Related Quality ◽  
Bronchial Reactivity ◽  
Reactivity Indices ◽  
Related Quality ◽  
Health Related

scholarly journals Investigation of the role of the C-PCM solvent effect in reactivity indices

2005 ◽  
Vol 117 (5) ◽  
pp. 583-589 ◽  
Author(s):  
Piotr Ordon ◽  
Akitomo Tachibana
Keyword(s):  
Solvent Effect ◽  
Reactivity Indices

Computation of Reactivity Indices

2009 ◽  
Author(s):  
Frank De Proft ◽  
David Tozer
Keyword(s):  
Reactivity Indices
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