Research Article
A DFT/TD-DFT Study of the Influence of Anchoring Group and Internal Acceptor of Benzocarbazole-based D-A´-π-A Dyes for DSSCs
Hanane Etabti*
,
Asmae Fitri,
Adil Touimi Benjelloun,
Mohammed Benzakour,
Mohammed Mcharfi
Issue:
Volume 12, Issue 1, June 2024
Pages:
1-9
Received:
3 December 2023
Accepted:
15 January 2024
Published:
29 April 2024
Abstract: Great attention is being shifted to Dye-sensitized solar cells because of their structural and electronic tunability, high performance, and low cost compared to conservative photovoltaic devices. In this work, the DFT/B3LYP/6-31G(d,p) and TD-DFT/mPW9PW91/6-31G(d,p) levels of theory are applied to the theoretical study of a new class of benzocarbazole-based D-A´-π-A dyes for their potential use in DSSCs. The influence of the internal acceptor on the optoelectronic properties is studied for the dyes. The optoelectronic and photovoltaic properties as HOMO, LUMO, Egap maximum absorption wavelength (λmax), vertical excitation energies (Eex), oscillator strength (f), light harvesting efficiency (LHE), open circuit voltage (Voc), injection force (ΔGinject), were evaluated and discussed in order to compare their performance as DSSC sensitizers. The theoretical results show that all dyes exhibit excellent optoelectronic properties, such as a lower Egap(1.733 eV to 2.173 eV), a significant λmax(631.48 nm to 754.40 nm), a sufficient value of Voc (0.461 V to 0.880 V) and high LHE (0.853 eV to 0.968 eV). In particular M4 with 2,5-dihydropyrrolo [3,4-c]pyrrole-1,4-dithione as auxiliary acceptor has the potential to be used as a sensitizer for DSSCs, due to its red-shifted absorption spectrum (λmax= 754.40 nm), and small energy gap (Egap=1.733 eV). Indeed, this study may help chemists to synthesize efficient dyes for DSSC.
Abstract: Great attention is being shifted to Dye-sensitized solar cells because of their structural and electronic tunability, high performance, and low cost compared to conservative photovoltaic devices. In this work, the DFT/B3LYP/6-31G(d,p) and TD-DFT/mPW9PW91/6-31G(d,p) levels of theory are applied to the theoretical study of a new class of benzocarbazo...
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Research Article
Stability and Reactivity of Two Benzimidazole Hydrazide-Hydrazone Compounds: A Theoretical Study by DFT Method
Issue:
Volume 12, Issue 1, June 2024
Pages:
10-17
Received:
15 April 2024
Accepted:
8 May 2024
Published:
24 May 2024
Abstract: This work contributes to theoretical chemistry’s knowledge of benzimidazole-hydrazide-hydrazone. Indeed, hydrazides-hydrazones-benzimidazoles have shown anticancer, antibacterial, antiparasitic activities, and many other activities. A benzimidazole-hydrazide-hydrazone compound can exhibit four conformers: E/Z synperiplanar (Esp, Zsp) and E/Z antiperiplanar (Eap, Zap). Studies have indicated that the prevalence of these compounds is attributed to their stability and their tendency to readily bind to DNA. A theoretical study with advanced methods would make it possible to evaluate the stability of benzimidazole-hydrazide-hydrazone conformers. Therefore, we carried out this theoretical study on the conformers of two benzimidazoles-hydrazides-hydrazones denoted C1 and C2 wich differ by the presence of fluorine atom in the structure of C2. Specifically, we analyze the stability and the reactivity of the compounds based on the dipole moment, Gibbs free energy, HOMO and LUMO energies and UV-visible. For this purpose, calculations were performed in gas phase and DMSO using DFT and TD-DFT methods at the B3LYP/6-311+G(d, p) level theory. The dipole moment values show that Zap conformer is the most polar for both compounds. The Gibbs free energy indicate that Esp conformer emerges as the most stable for both compounds in both phases. The energy gap (ELUMO-EHOMO) and TD-DFT results suggest that Esp conformer is the most reactive conformer for the two compounds.
Abstract: This work contributes to theoretical chemistry’s knowledge of benzimidazole-hydrazide-hydrazone. Indeed, hydrazides-hydrazones-benzimidazoles have shown anticancer, antibacterial, antiparasitic activities, and many other activities. A benzimidazole-hydrazide-hydrazone compound can exhibit four conformers: E/Z synperiplanar (Esp, Zsp) and E/Z antipe...
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Methodology Article
Automation of the Ad Hoc Approach for Derandomization of Proteins: A Tutorial for Undergraduates in Molecular Sciences
Adewale Olamoyesan
Issue:
Volume 12, Issue 1, June 2024
Pages:
18-23
Received:
24 May 2024
Accepted:
15 June 2024
Published:
27 June 2024
Abstract: Data analysis and manipulation software are vulnerable to user error during data processing and computations take considerable time when handling huge data and multiple repetitive tasks. These problems are usually mitigated by creating an app to repeat any given task reproducibly any number of times. This paper discusses the development of app that systematically automates the ad hoc approach for derandomization of proteins and, or peptides. Thirty second-year undergraduates with little-to-no prior knowledge of computer programming are (were) asked to create this app with modules that sequentially convert spectra from original units to molar extinction and subtract baseline spectrum from the resultant spectra, derandomize the spectra by removing suspected significant unfolded domains from them, concatenate the generated files to a single file in an acceptable format for structural analysis, process our group structural algorithm output files into a user-friendly format to ease data analysis. In addition, they are (were) asked to prepare protein solution, determine its concentration spectroscopically, collect circular dichroism measurements of the protein, derandomize the protein spectra, and determine the secondary structure of the resultant protein spectra with our structure algorithm. The assessment results demonstrated that the students could prepare samples for CD analysis, collect spectra of proteins, and create an app to automate the ad hoc approach. The hands-on activities enable students to acquire knowledge in basic programming and circular dichroism, CD spectroscopy.
Abstract: Data analysis and manipulation software are vulnerable to user error during data processing and computations take considerable time when handling huge data and multiple repetitive tasks. These problems are usually mitigated by creating an app to repeat any given task reproducibly any number of times. This paper discusses the development of app that...
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