Synthesis, Characterization and Theoretical Study of the Chemical Reactivity of New Cyclic Sulfamides Linked to Tetrathiafulvalene

2018 ◽  
Vol 193 (10) ◽  
pp. 697-704 ◽  
Author(s):  
Tabbi Hanane ◽  
Tahar Abbaz ◽  
Amel Bendjeddou ◽  
Didier Villemin
Keyword(s):  
Theoretical Study ◽  
Chemical Reactivity ◽  
Cyclic Sulfamides

Study of the Stability and Chemical Reactivity of a Series of Tetrazole Pyrimidine Hybrids by the Density Functional Theory Method (DFT)

2021 ◽  
Vol 37 (4) ◽  
pp. 805-812
Author(s):  
Ahissandonatien Ehouman ◽  
Adjoumanirodrigue Kouakou ◽  
Fatogoma Diarrassouba ◽  
Hakim Abdel Aziz Ouattara ◽  
Paulin Marius Niamien
Keyword(s):  
Density Functional ◽  
Theoretical Study ◽  
Molecular Descriptors ◽  
Chemical Reactivity ◽  
Density Functional Theory Method ◽  
Functional Theory ◽  
Reactivity Descriptors ◽  
The Density Functional Theory ◽  
The Stability ◽  
Global Reactivity Descriptors

Our theoretical study of stability and reactivity was carried out on six (06) molecules of a series of pyrimidine tetrazole hybrids (PTH) substituted with H, F, Cl, Br, OCH3 and CH3 atoms and groups of atoms using the density function theory (DFT). Analysis of the thermodynamic formation quantities confirmed the formation and existence of the series of molecules studied. Quantum chemical calculations at the B3LYP / 6-311G (d, p) level of theory determined molecular descriptors. Global reactivity descriptors were also determined and analyzed. Thus, the results showed that the compound PTH_1 is the most stable, and PTH_5 is the most reactive and nucleophilic. Similarly, the compound PTH_4 is the most electrophilic. The analysis of the local descriptors and the boundary molecular orbitals allowed us to identify the preferred atoms for electrophilic and nucleophilic attacks.

scholarly journals Theoretical Study of the Reaction of Formation of Some Free Phosphines by Stereoselective Hydrophosphination through DFT Method

2018 ◽  
pp. 1-10
Author(s):  
Kouadio Valery Bohoussou ◽  
Anoubilé Bénié ◽  
Mamadou Guy-Richard Koné ◽  
N’guessan Yao Silvère Diki ◽  
Kafoumba Bamba ◽  
...  
Keyword(s):  
Theoretical Study ◽  
Chemical Reactivity ◽  
Dft Method ◽  
Trans Form ◽  
Dft Methods ◽  
Activation Barriers ◽  
Reactivity Descriptors ◽  
Chemical Reactivity Descriptors ◽  
Theoretical Results ◽  
Cis Isomer

In this work the formation of vinylphosphines was studied through the hydrophosphination reaction. The study aims to rationalize the stereoselectivity of these compounds using quantum DFT methods. This theoretical study of chemical reactivity was conducted at B3LYP/6-311 + G (d, p) level. Global chemical reactivity descriptors, stationary point energies and activation barriers were examined to foretell the relative stability of the stereoisomers formed. The various results obtained have revealed that the addition of arylphosphine to dihalogenoacetylene is stereospecific. The Trans form of vinylphosphines is more stable than the Cis form, when the substituent on phosphorus generates less or no π-conjugations. On the other hand, the Cis isomer is predominant when the aryl radical favors more π-conjugations. The theoretical results obtained are in agreement with the experimental results.

Raman spectra of single walled carbon nanotubes at high temperatures: pretreating samples in a nitrogen atmosphere improves their thermal stability in air

2017 ◽  
Vol 19 (10) ◽  
pp. 7215-7227 ◽  
Author(s):  
J. Molina-Duarte ◽  
L. I. Espinosa-Vega ◽  
A. G. Rodríguez ◽  
R. A. Guirado-López
Keyword(s):  
Carbon Nanotubes ◽  
Thermal Stability ◽  
Raman Spectra ◽  
Temperature Interval ◽  
Theoretical Study ◽  
Chemical Reactivity ◽  
Single Walled Carbon Nanotubes ◽  
Nitrogen Atmosphere ◽  
Single Walled Carbon ◽  
Walled Carbon Nanotubes

We present a combined experimental and theoretical study dedicated to analyzing the structural stability and chemical reactivity of single walled carbon nanotubes (SWCNTs) in the presence of air and nitrogen atmospheres in the temperature interval of 300–1000 K.

scholarly journals A Theoretical Study of Chemical Reactivity of Tartrazine Through DFT Reactivity Descriptors

2017 ◽  
Vol 58 (4) ◽  
Author(s):  
Luis Humberto Mendoza Huizar
Keyword(s):  
Free Radicals ◽  
Theoretical Study ◽  
Chemical Reactivity ◽  
Nucleophilic Attack ◽  
Initial Attack ◽  
Reactivity Descriptors ◽  
Pcm Model ◽  
Total Energies ◽  
Global And Local ◽  
Global Reactivity Descriptors

<p>In this work we have calculated global and local DFT reactivity descriptors for tartrazine at B3LYP/6-311++G (2d,2p) level. Global reactivity descriptors such as ionization energy, molecular hardness, electrophilicity, and total energies were calculated to evaluate the tartrazine reactivity in aqueous and gas conditions. Local reactivity was evaluated through the Fukui function. The influence of the solvent was taken into account with the PCM model. The results indicate that the solvation process modifies the reactivity descriptors values. From our results, it was found that an electrophilic attack allows a direct cleavage of the N=N bond. If a nucleophilic attack is considered as initial attack, it is necessary a second attack by free radicals or electrophiles to cleave the N=N bond. In the case of an initial attack by free radicals, tartrazine requires a subsequent nucleophilic attack to cleave the N=N bond.</p>

scholarly journals On-Water Reactivity and Regioselectivity of Quinones in C–N Coupling with Amines: Experimental and Theoretical Study

2014 ◽  
Vol 67 (2) ◽  
pp. 217 ◽  
Author(s):  
Maximiliano Martínez-Cifuentes ◽  
Graciela Clavijo-Allancan ◽  
Carolina Di Vaggio-Conejeros ◽  
Boris Weiss-López ◽  
Ramiro Araya-Maturana
Keyword(s):  
Density Functional Theory ◽  
Oxidative Coupling ◽  
Density Functional ◽  
Molecular Electrostatic Potential ◽  
Theoretical Study ◽  
Chemical Reactivity ◽  
Organic Medium ◽  
Conceptual Density Functional Theory ◽  
Functional Theory ◽  
Water Conditions

A study about the oxidative coupling of some representative carbo- and heterocyclic non-symmetrical quinones with aryl- and alkylamines, was carried out comparing dichloromethane and water as reaction mediums. We found that the on-water reactions gave better or, at worst, the same results as a conventional organic medium like dichloromethane. Descriptors derived from conceptual density functional theory and approaches of electrostatic nature, such as the molecular electrostatic potential, were used to explain the observed chemical reactivity and regioselectivity. Further, the on-water conditions were used to obtain 24 new aminoquinones with potential biological activity.

Chemical Reactivity Controlled by Negative Hyperconjugation: A Theoretical Study

2003 ◽  
Vol 9 (13) ◽  
pp. 3143-3153 ◽  
Author(s):  
Sten O. Nilsson Lill ◽  
Guntram Rauhut ◽  
Ernst Anders
Keyword(s):  
Theoretical Study ◽  
Chemical Reactivity ◽  
Negative Hyperconjugation

scholarly journals Theoretical Investigation on Biological Activity of Imidazole Derivatives [Carbenzim, Mebendazole] by using (DFT) and (PM3) Methods

2021 ◽  
Vol 24 (2) ◽  
pp. 1-8
Author(s):  
Amar Tuma Musa ◽  
◽  
Khalida Abaid ◽  
Keyword(s):  
Density Functional ◽  
Chemical Potential ◽  
Theoretical Study ◽  
Chemical Reactivity ◽  
Biological Activities ◽  
Biological Properties ◽  
Benzimidazole Derivatives ◽  
Log P ◽  
P Value ◽  
Reactivity Descriptors

The theoretical study represents an essential preliminary stage for the start of any industry, as it gives a theoretical description of the properties of compounds (chemical, physical and biological properties)without conducting research to find out about this and the least cost. Through the theoretical study, we extract a clear picture of the chemical compounds before starting to manufacture them to know the extent of their impact on human health and their chemical and biological effectiveness. Using the Density Functional Theory (DFT/B3LYP) with base 6-311G,throughGaussian 09 program, the optimize geometry,(bond lengths, angles bond)and vibrational spectra was calculated of the benzimidazole derivatives [Carbenzim (CZM), Mebendazole (MBZ)].Through orbital charts of HOMO and LUMO to study electronic properties. The HOMO-LUMO gap was also evaluated for chemical reactivity and determination of global reactivity descriptors (Hardness (),Softness (S), Electrophilicity(), Chemical potential(),Electronegativity(χ))] that defines compunds effectiveness and the their biological activities. In addition, (QSAR) data has been used to develop relationships between biological activities and thermophysical properties of chemicals, through the Hyper Chem8.0programbyusingSemi-empirical(SE)method at the (PM3) level. The LOG P value was calculated, binding energy, Polarizability, hydration energy, surface area, and electrostatic potential energy difference of two level.

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