The theoretical study of anticancer rhodium complexes and methyl groups effect on ligands in chemical reactivity, global descriptors, ADMET by DFT study

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.

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Theoretical study of the catalytic effect of TM-CmHm (TM = Cr, Mn, Sc, Ti, V, and m = 4, 5) on the activation of oxygen at the cathode and methane at the anode in the fuel cell reaction “CH4–O2”: a DFT study

Structural Chemistry ◽

10.1007/s11224-021-01831-w ◽

2021 ◽

Author(s):

Maryam Khalkhali ◽

Mehran Aghaie ◽

Maziar Noei ◽

Hossein Aghaie

Keyword(s):

Fuel Cell ◽

Catalytic Effect ◽

Theoretical Study ◽

Dft Study ◽

Cell Reaction ◽

Activation Of Oxygen

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

Phosphorus Sulfur and Silicon and the Related Elements ◽

10.1080/10426507.2018.1490282 ◽

2018 ◽

Vol 193 (10) ◽

pp. 697-704 ◽

Cited By ~ 2

Author(s):

Tabbi Hanane ◽

Tahar Abbaz ◽

Amel Bendjeddou ◽

Didier Villemin

Keyword(s):

Theoretical Study ◽

Chemical Reactivity ◽

Cyclic Sulfamides

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Theoretical study of catalytic oxidation of CO on free PdxO2+ (x = 4–6) clusters: size dependent comparison of combustion

RSC Advances ◽

10.1039/c5ra04700e ◽

2015 ◽

Vol 5 (53) ◽

pp. 42329-42340 ◽

Cited By ~ 5

Author(s):

Chandan Sahu ◽

Deepanwita Ghosh ◽

Abhijit K. Das

Keyword(s):

Co Oxidation ◽

Catalytic Oxidation ◽

Theoretical Study ◽

Dft Study ◽

Oxidation Of Co ◽

Catalytic Co Oxidation ◽

Size Dependent ◽

Catalytic Oxidation Of Co

A DFT study has been adopted to explore the catalytic CO oxidation on a free PdxO2+ (x = 4–6) cluster.

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A Conceptual DFT Study of the Chemical Reactivity of Magnesium Octaethylporphyrin (MgOEP) as Predicted by the Minnesota Family of Density Functionals

Química Nova ◽

10.21577/0100-4042.20170004 ◽

2017 ◽

Cited By ~ 3

Author(s):

Juan Frau ◽

Francisco Muñoz ◽

Daniel Glossman-Mitnik

Keyword(s):

Chemical Reactivity ◽

Conceptual Dft ◽

Dft Study ◽

Density Functionals

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

Asian Journal of Applied Chemistry Research ◽

10.9734/ajacr/2018/v1i29638 ◽

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.

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