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Phosphines having a high degree of instability in their syntheses, it is necessary to find conditions for obtaining stable products in order to propose new stable and active compounds. It is this concern that responds to the theoretical study of stability and selectivity. This theoretical study of chemical reactivity was carried out using the Density Functional Theory (DFT) method, at the B3LYP/6-31G (p) calculation level. The use of the Frontier Molecular Orbital (FMO) theory, with the Single Orbital Molecular Orbital (SOMO) cation model, made it possible to study the stability of some isomers formed during the addition of free phosphines to the carbon-carbon triple bond. The analysis of these reactivity quantities allowed us to conclude that the presence of halogens on acetylene influences the stability of the stereoisomers during their formation. This stability increases as the electronegativity of the halogen decreases. The large number of π conjugation favors the formation of Cis isomers and the lack or small amount of π conjugation orients the formation of Trans isomers. The nature of the aryl substituent and the number of low electronegativity halogen on the phosphine are capable of promoting the production of stable products.

This work deals with the prediction of the antiproliferative activity of eighteen (18) substances derived from bis-5-arylidene rhodanine against human hepatoma tumor line (Huh-7D12). By applying the functional density theory (DFT) method to the B3LYP / 6-31G (d, p) level, theoretical descriptors were determined and correlated with antiproliferative (Huh-7) activity by linear Kouassi et al.; AJOCS, 6(2): 1-11, 2019; Article no.AJOCS.49740 2 CV = 0,998 ; RMSE = 0,006). Original Research Article

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<p>In this work, the density functional theory (DFT) method at the B3LYP/6-31 + G (d, p) level has used to determine the optimization of five rhodanine derivatives. The stability of the derivatives (7a-7e) of 5-arylidene rhodanine, the hyperconjugative interactions, the delocalization of the atomic charges was analyzed with the analysis of the Natural Bond Orbital (NBO). The electronic structures were discussed and the relocation of electronic density was determined. Molecular Electrostatic Potential (MEP), local density functional descriptors, border molecular orbitals and absorption spectrum were studied. Through the local Fukui reactivity indices, the carbon of the carbonyl group (C = O) is the preferential site of the nucleophilic attack and the sulfur atom linked to the trigonal carbon (C = S) is the preferential site of electrophile attack. Analysis of the global descriptors revealed that compound 7c is the most reactive with an energy difference between the frontier orbitals of ΔEgap = 3.305 eV. Furthermore, this compound 7c is the less stable, the softest and has the greatest electronic exchange capacity of all studied compounds. The intramolecular electronic transitions which stabilize these compounds are LP → π * for 7a and 7d and σ → σ * for 7b, 7c and 7e. The rhodanine derivatives are more reactive and more soluble in polar solvents.</p>