Exploration of photovoltaic behavior of benzodithiophene based non-fullerene chromophores: first theoretical framework for highly efficient photovoltaic parameters

Shafiq, Iqra; Khalid, Muhammad; Asghar, Muhammad Adnan; Adeel, Muhammad; Rehman, Muhammad Fayyaz ur; Syed, Asad; Bahkali, Ali H.; Elgorban, Abdallah M.; Akram, Muhammad Safwan

doi:10.1016/j.jmrt.2023.03.077

Cited by 22 publications

(8 citation statements)

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“…36 The determination of the energy gap ( E gap ) between HOMO and LUMO through FMOs analysis, plays a crucial role in assessing various global reactivity characteristics i.e. , dynamic stability, chemical hardness, softness and reactivity, providing valuable insights into the investigated systems 37 and optical properties of the studied systems. 38 Table 2 presents the calculated results for E HOMO , E LUMO and E LUMO − E HOMO ( E gap ) for TNPR and TNPD1–TNPD6 compounds.…”

Section: Resultsmentioning

confidence: 96%

Exploration of nonlinear optical enhancement in acceptor–π–donor indacenodithiophene based derivatives via structural variations: a DFT approach

Abid,

Khalid,

Sagir

et al. 2023

RSC Adv.

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Section: Resultsmentioning

confidence: 96%

Exploration of nonlinear optical enhancement in acceptor–π–donor indacenodithiophene based derivatives via structural variations: a DFT approach

Abid,

Khalid,

Sagir

et al. 2023

RSC Adv.

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“…Frontier molecular analysis is an eminent approach to explore the charge transfer possibility, chemical solidity, absorption spectra, and optoelectronic properties of molecules. , FMOs involve two molecular orbitals, i.e., the electron donating recognized as the HOMO and electron accepting known as the LOMO, which reveal the energy gap values between them . The quantum orbital energy gap ( E LUMO – E HOMO ) elucidates the chemical parameters, i.e., softness, hardness, chemical reactivity, and chemical stability, of the investigated compound.…”

Section: Computational Studymentioning

confidence: 99%

Synthesis, Characterizations, Hirshfeld Surface Analysis, DFT, and NLO Study of a Schiff Base Derived from Trifluoromethyl Amine

Tahir,

Ashfaq,

Munawar

et al. 2024

ACS Omega

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We synthesized an imine-based (Schiff base) crystalline organic chromophore, i.e., (E)-2-ethoxy-6-(((3-(trifluoromethyl)phenyl)imino)methyl)phenol (ETPMP), and explored its nonlinear optical (NLO) properties. The crystalline structure of ETPMP was determined by the XRD technique and equated with the associated structures utilizing a Cambridge Structural Database search. The supramolecular assembly of ETPMP was investigated regarding intermolecular interactions and short contacts by Hirshfeld surface analysis. Void analysis was performed to check the mechanical response of the crystal. Supramolecular assembly was further inspected by interaction energy calculations that were performed with the B3LYP/6-31G(d,p) functional. Besides this, the NLO properties of ETPMP and other already reported crystal TFMOS were explored utilizing the M06/6-31G(d,p) functional of the DFT approach. An excellent agreement was observed between XRD and DFT results of geometric parameters of the above-mentioned crystals. Narrow band gap along with bathochromic shift (3.489 eV and 317.225 nm, respectively) were investigated in TFMOS than that of ETPMP. Owing to these unique properties, TFMOS possesses higher linear (⟨a⟩ = 3.835 × 10 −23 esu) and nonlinear (γ tot. = 1.346 × 10 −34 esu) response as compared to ETPMP. The outcomes explicitly show the higher nonlinearity in TFMOS, highlighting its importance in potential NLO applications.

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“…The dipole moment values and other related outputs were summarized in Table 10. [41][42][43][44][45][46][47] The bandgap values of the compounds range from 4.285 to 5.639 eV, with the largest bandgap value being observed for compound 3 a and the smallest for 3 c. On the other hand, the HOMO energies of the compounds range from À 6.683 to À 6.431 eV, with the highest energy being observed for 3 a and the lowest for 3 g. The LUMO energies of the compounds range from À 2.257 to À 0.998 eV, with the lowest energy being observed for 3 e and the highest for 3 g. The obtained data suggest that compound 3 a has the highest potential for electron transfer, due to its high HOMO energy, while compound 3e may have the highest potential for electron acceptance, based on its low LUMO energy. However, the smaller bandgap values structure-activity relationship of the studied candidates, which will enable the rational design and optimization of novel benzothiazole-based aryl sulfonate derivatives with enhanced pharmacological properties.…”

Section: Computational Studiesmentioning

confidence: 99%

“…Molecular docking continues to be a fundamental aspect of modern scientific investigation, due to its essential contribution in elucidating the interactions between proteins and ligands. [39][40][41][42][43] In the current study, a series of compounds (3 a-i) were analyzed using docking techniques with three important enzymes: tyrosinase (PDB ID: 2Y9 W), amylase (PDB ID:1B2Y), and pancreatic lipase (PDB ID: 1ETH). The findings of this research are shown in Table 4.…”

Section: Molecular Docking Studiesmentioning

confidence: 99%

In Vitro and In Silico Evaluation of Amylase, Tyrosinase, and Pancreatic Lipase Inhibitions of Novel Benzothiazole‐Sulfonate Derivatives

Korkmaz,

Bursal,

Kurtay

2023

ChemistrySelect

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This paper provides a comprehensive account of the synthesis and assessment of newly developed aryl sulfonate derivatives based on benzothiazole as enzyme inhibitors, specifically focusing on their ability to target tyrosinase, amylase, and pancreatic lipase. The assessments were performed utilizing experimental (in vitro) and computational (in silico) methodologies. For this aim, nine different aryl sulfonate derivatives were synthesized. The synthesized compounds were subjected to structural characterizations by utilizing Nuclear Magnetic Resonance (1H NMR, 13C NMR) and High‐Resolution Mass Spectrometry (HRMS) studies, which provided confirmation of their structural properties. The inhibitory efficiency of the compounds was determined by measuring their 50 % inhibitory concentration (IC50) values and comparing them with the standard inhibitory compounds. According to the in vitro amylase activity, benzo[d]thiazol‐2‐yl 4‐methylbenzenesulfonate showed the best inhibition with the lowest IC50 value (43.31±4.3 μM) which was calculated to be at a close level to the IC50 value of standard acarbose (38.50±3.8 μM). Also, benzo[d]thiazol‐2‐yl 4‐bromobenzenesulfonate (22.73±4.15 μM) and benzo[d]thiazol‐2‐yl 4‐chlorobenzenesulfonate (25.28±1.95 μM) were calculated to have the lowest IC50 values and the most effective inhibition capacities against pancreatic lipase. Benzo[d]thiazol‐2‐yl 4‐fluorobenzenesulfonate and benzo[d]thiazol‐2‐yl 4‐methylbenzenesulfonate significantly exhibited superior tyrosinase inhibition compared to other derivatives and conventional kojic acid. In silico molecular docking affirmed that benzo[d]thiazol‐2‐yl naphthalene‐2‐sulfonate presented the highest binding affinities to the studied enzymes, with values of −7.8 kcal/mol for tyrosinase, −10.7 kcal/mol for pancreatic lipase, and −9.4 kcal/mol for α‐amylase. The pharmacokinetic characteristics and drug‐likeness of the synthesized sulfonate derivatives were also evaluated using absorption, distribution, metabolism, excretion, and toxicity (ADMET) prediction. Density Functional Theory (DFT) calculations were employed at the DFT/B3LYP/6‐311 g(d,p) level of theory to investigate the electronic characteristics of the compounds, therefore facilitating the comprehension of the reported enzyme inhibitory actions. In summary, our research highlights the potential of benzothiazole aryl sulfonate derivatives as effective enzyme inhibitors that hold promise for therapeutic applications.

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Exploration of photovoltaic behavior of benzodithiophene based non-fullerene chromophores: first theoretical framework for highly efficient photovoltaic parameters

Cited by 22 publications

References 61 publications

Exploration of nonlinear optical enhancement in acceptor–π–donor indacenodithiophene based derivatives via structural variations: a DFT approach

Exploration of nonlinear optical enhancement in acceptor–π–donor indacenodithiophene based derivatives via structural variations: a DFT approach

Synthesis, Characterizations, Hirshfeld Surface Analysis, DFT, and NLO Study of a Schiff Base Derived from Trifluoromethyl Amine

In Vitro and In Silico Evaluation of Amylase, Tyrosinase, and Pancreatic Lipase Inhibitions of Novel Benzothiazole‐Sulfonate Derivatives

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