The effects of addition of thiophene, bridged phenyl-thiophene, thia-tetra-azacyclopenta-naphthalene, benzo-bis-thiadiazole, and pyrido(3,4-b)pyrazine to 9-(4-octyloxyphenyl)-2,7-divinylcabazole on the internal reorganization energies, electronic affinity, and ionization potential were studied using density functional theory (DFT). These compounds are characterized by their charge exchange potentials (donor-acceptor), which can be applied in energy conversion devices such as photovoltaic cells. The so-called internal reorganization concerns, above all, the positions of holes and points of high electron density on the molecular skeleton. Thus, valuable information is provided by the knowledge of the structure, the length of the desired oligomer and the nature of the radicals attached to the oligomer. Considering the available data, 2,7-divnyl-carbazole (CrV-H) is the basic oligomer to carry out this theoretical study by extending the choice of ligands and length order to other oligomers while setting charge mobility as the major objective. The λ+ of all the oligomers studied was lower than their λ– except for the CrV-BBT oligomer, indicating a lower hole transfer cost than electron transfer cost with changes in molecular geometry during this�process.
The alkaloid carbazole is one of the relevant structural motifs in drug discovery. Indeed, carbazoles have been largely investigated for their various biological properties. In this article, in order to ensure the possibility of carrying out this reaction at the level of the synthesis laboratory and to have access to a new active biomolecule, we present the theoretical study of the synthesis strategies of an N-alkylcarbazole using the DFT method at B3LYP, with the basis set 6-31G (d, p). In fact, this research has enabled us to establish a simple, economical and efficient synthesis strategy for this nitrogenous heterocyclic with an excellent yield, by N-alkylation between carbazole and propargyl bromide under different experimental conditions. We have developed an environmentally friendly compound, mild condition protocol and convenient procedure for the preparation of this polycyclic aromatic compound. The structure of the synthesized compound was determined by spectroscopic methods: 1H-NMR, 13C-NMR and MS data. The theoretical results corroborate with experiences. The study of the substitution effect on the optical properties of reagents and products shows that N-alkylation has an influence on the optical properties.
This work consists of theoretically studying the electronic and optical properties of 9-(4-octyloxyphenyl)-2.7-divinyl-carbazole (PCrV) oligomers. This study has been undertaken using the density functional theory (DFT) method at the B3LYP/6-31G (d,p) level and BP86/6-31G (d,p) level of theory. To evaluate the PCrV-basis systems properties, the structural optimization without geometrical restrictions was performed on the total potential energy surface (TPES). In order to ensure good absorption of radiation, the interest was in increasing the efficiency of the organic photovoltaic cell. For this effect, the (HOMO-LUMO) gap energy of such compounds was reduced in terms of geometric and electronic structure. The BP86 functional gives good results at the energy gap level, while other parameters using the B3LYP functional give the best results.
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