Electronic Structure and Physical-Chemistry Properties Relationship for Phenothiazine Derivatives by Quantum Chemical Calculations

Belaidi, Salah; Almi, Zineb; Bouzidi, Djemoui

doi:10.1166/jctn.2014.3665

Cited by 8 publications

(4 citation statements)

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“…Using the Gauss View program, we drew the platinum complex and performed calculations on it using Gaussian 09 (10)(11)(12) using functional density DFT / P3LYB in the basis set LANL2DZ (13) in which the engineering optimization structure was designed, and the Mulliken charge was determined. As well as determining the total energy of the complex and the energy of the transition between the LUMO and the highest electron-occupied orbit HOMO and determining the energy difference between the orbits (14) The chemical potential (μ) is defined in theoretical chemistry as defined the negative of the Electronegativity (χ) (15) as:…”

Section: Methodsmentioning

confidence: 99%

Study of Suggested Chemotherapy Agent of bis ((S) -3-methoxycarbamoyl pentanoate) di chloride bis (ethyl amine) platinum (IV))MPP) using DFT

Kazim¹,

Khadim

2021

Egypt. J. Chem.

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In this paper, we designed the platinum octahedral complex as an anti-cancer drug by applying it to the Gaussian 09W program. The physical properties were calculated using the DFT / B3LYP density function theory for basis sets (LANL2DZ), we also calculated the ultraviolet-visible spectrum (UV), the infrared spectrum (IR), the stability energy, the HOMO and LUMO orbits, the Global properties, and the difference between them and studied the reduction of the octahedral complex to a flat square and its hydrolysis inside the human body, then compared its association with the nitrogenous bases that make up the DNA through nitrogen atom number (N7) and then its association With DNA strand and the results showed that the designed compound achieved high chemical rigidity when linked to methyl. DNA and this indicates its biological effectiveness towards cancer inhibition and compare this result with the well-known treatment against cancer, which is cisplatin, theoretically using the same method and the same basis.

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Section: Methodsmentioning

confidence: 99%

Study of Suggested Chemotherapy Agent of bis ((S) -3-methoxycarbamoyl pentanoate) di chloride bis (ethyl amine) platinum (IV))MPP) using DFT

Kazim¹,

Khadim

2021

Egypt. J. Chem.

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“…The variation in electrostatic potential produced by a molecule is largely responsible for binding of a drug to its active sites (receptor), as the binding site in general is expected to have opposite areas of electrostatic potential. [45][46][47][48][49][50][51][52][53]…”

Section: Molecular Electrostatic Potential Surface (Mesp)mentioning

confidence: 99%

In silico investigation applied in physical, chemical properties and vibrational analysis of 1.3.4-thiadiazole derivatives

Aoumeur¹,

Tchouar²,

Belaidi³

et al. 2019

Rev.Roum.Chim.

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The equilibrium geometries of 1,3,4-thiadiazole derivatives have been determined and analyzed at DFT level employing B3LYP/6-31G(d) basis set. The molecular electrostatic potential surface (MESP) that reveals centers of reactivity of the molecule and substitution effects of the molecular system have been studied using the HSAB principle (Hard Soft Acid and Base).Results such us, fundamental vibrational modes, 1 H NMR isotropic chemical shifts, frontier orbital energies (HOMO, LUMO), band gap energy, dipole moments, net charges are reported and discussed in terms of reactivity of 1,3,4-thiadiazole derivatives. The HOMO and LUMO analysis were used to elucidate information regarding charge transfer within the molecule. Isotropic chemical shifts were calculated using the Gauge-Independent Atomic Orbital (GIOAO) method. Finally, a comparison between the experimental data and the calculated results appeared a good agreement and show exceptional reactivity.

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“…These methods are used in the fields of computational chemistry drug design [11][12][13][14][15][16], computational biology and materials science to study molecular systems ranging from small chemical systems to large biological molecules and material assemblies. Molecular modeling methods are now used routinely to investigate the structure [17][18][19][20][21][22], structure/activity relationships [23][24][25][26][27][28], surface properties, polymeric systems, enzyme catalysis, DNA and membrane complexes.…”

Section: Introductionmentioning

confidence: 99%

Study by computational methods of the electronic structure of a series of organic molecules and their charge transfer complexes

Belaidi,

Kerassa

2024

Preprint

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This work explored a series of organic molecules belonging to the tetrathiafulvalene (TTF) family and their charge transfer complexes (TTF-TCNQ), involving asymmetric molecules (donors) complexed with the acceptor molecule tetracyanoquinodimethane (TCNQ). This study was carried out by several in silico methods (molecular mechanics, DFT, PM3 and EHT). A structural study of the donors showed that the majority of the structures of these molecules are pseudo planar and exhibit Cs symmetry. The diagonal angles of the average planes of this series vary from 0.028° to 0.544°, with a calculation error of 0.001°. We found good correlation between the computational values and the experimental values. Charge transfer complexes (CTCs), which have a specific conductivity between 7.6 and 10.6 W -1 cm-1, correspond to a charge transfer between 0.61 and 0.72 e/mol and have a restricted gap of 1.58 to 1.71 eV.

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Electronic Structure and Physical-Chemistry Properties Relationship for Phenothiazine Derivatives by Quantum Chemical Calculations

Cited by 8 publications

References 0 publications

Study of Suggested Chemotherapy Agent of bis ((S) -3-methoxycarbamoyl pentanoate) di chloride bis (ethyl amine) platinum (IV))MPP) using DFT

Study of Suggested Chemotherapy Agent of bis ((S) -3-methoxycarbamoyl pentanoate) di chloride bis (ethyl amine) platinum (IV))MPP) using DFT

In silico investigation applied in physical, chemical properties and vibrational analysis of 1.3.4-thiadiazole derivatives

Study by computational methods of the electronic structure of a series of organic molecules and their charge transfer complexes

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