Benzenesulfonohydrazides inhibiting urease: Design, synthesis, their in vitro and in silico studies

Ahmed, Mohammad Bashir; Imran, Muhammad; Muddassar, Muhammad; Hussain, Riaz; Khan, Muhammad Usman; Ahmad, Shahbaz; Mehboob, Muhammad Yasir; Ashfaq, Saira

doi:10.1016/j.molstruc.2020.128740

Cited by 60 publications

(45 citation statements)

References 28 publications

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“…In present report, our great concern is with position and energy of FMOs. The HOMO along with lowest unoccupied molecular orbital (LUMO) are known as FMOs 30–38 . Both orbitals, that is, FMO provides meaningful information about the optoelectronic and photovoltaic properties of a photovoltaic device.…”

Section: Resultsmentioning

confidence: 99%

Enhancement in the Photovoltaic Properties of Hole Transport Materials by End‐Capped Donor Modifications for Solar Cell Applications

Mehboob

Hussain

Irshad

et al. 2021

Bulletin Korean Chem Soc

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Efficient hole transport materials for solar cell applications are gained huge intension of every scientist. Hole transport materials play a dominant role in solar cells as they provide high power conversion efficiency along with low cost, less toxic, and easy synthesis routs. Motivates from valuable literature, here efforts are being made to designed new novel hole transport materials for solar cell applications. Five new and highly efficient hole transport molecules (BT1–BT5) are designed after end‐capped donor modifications of recently synthesized B3 (R) molecule. The photovoltaic, optoelectronic, and structural‐property relationship of all designed molecules are extensively studied while using density functional theory and time‐dependent density functional theory at MPW1PW91/6‐31G(d,p) basis set. Low reorganizational energy of hole is observed in all designed molecules as compared to reference molecule which suggested that designed molecules have high hole mobility as compared to R molecule. Red‐shifting in absorption spectrum of designed molecules (as compared to reference molecule) is also seen which offer high power conversion efficiency and high excited highest occupied molecular orbital to lowest unoccupied molecular orbital charge shifting. Low binding and excitation energies are observed in designed molecules. Molecular electrostatic potential, transition density matrix, hole–electron overlap as heat map, open circuit voltage, density of states, and complex study of BT5:PC61BM is also performed for all studied molecule. After all analysis, we believed that our theoretical designed molecules are superior to R molecule, thus we recommend these molecules to experimentalist for future development of highly‐efficient solar cells.

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Section: Resultsmentioning

confidence: 99%

Enhancement in the Photovoltaic Properties of Hole Transport Materials by End‐Capped Donor Modifications for Solar Cell Applications

Mehboob

Hussain

Irshad

et al. 2021

Bulletin Korean Chem Soc

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“…To further confirm the distribution pattern and location of HOMO and LUMO, density of states analysis has been performed. [23,[44][45][46][47][48] Further, the DOS graphs showed overlapping population in the molecular orbital, that is, HOMO-LUMO. The DOS graphs represent bonding, antibonding, and non-bonding interactions between the two electronic orbitals.…”

Section: Density Of Statesmentioning

confidence: 94%

Designing of U‐shaped acceptor molecules for indoor and outdoor organic solar cell applications

Mehboob

Hussain

Irshad

et al. 2021

J of Physical Organic Chem

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Efficient molecular modeling approaches draw great attention from the scientific community to further boost the photovoltaic performances of the solar cell's materials. For this purpose, various end-capped and bridged-core modifications have been carried out to construct a suitable molecule best fitted for solar cell applications. Herein, we have designed a small-molecule-based fullerene-free acceptor materials (IOD1-IOD7) for organic solar cells (OSCs)

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“…The HOMO-LUMOe nergy gap, also called the bandgap, plays avital role in charge transfer and overall enhancement of power conversion efficiency. [38][39][40][41][42] There is an inverse trend between charge transfer and HOMO-LUMO gap, that is,anarrow bandgapo ffers ah igh charget ransfer rate. The energy gap of the reference molecule is 3.05 eV.T he HOMO-LUMO energy gaps of HB1-HB10 are 2.90, 2.96, 2.98, 2.99, 2.94, 2.95, 2.93, 2.88, 2.82, and 2.86 eV,r espectively.A ll designed molecules exhibit an arrow HOMO-LUMOe nergy gap compared with that of the R molecule.…”

Section: Study Of Molecular Orbitalsmentioning

confidence: 99%

How Does Bridging Core Modification Alter the Photovoltaic Characteristics of Triphenylamine‐Based Hole Transport Materials? Theoretical Understanding and Prediction

Janjua

2021

Chemistry A European J

110

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Perovskite solar cells have gained immense interest from researchers owing to their good photophysical properties, low-costp roduction,a nd high powerc onversion efficiencies. Hole transport materials (HTMs) play ad ominant role in enhancing the powerc onversion efficiencies (PCEs) and long diffusion length of holes and electrons in perovskite solar cells. In hole transportm aterials, modification of p-linkers has proved to be an efficient approach fore nhancing the overall PCE of perovskite solar cells. In this work, plinker modification of ar ecently synthesized HÀBi molecule (R)i sa chieved with novel p-linkers. After structural modifications, ten novel HTMs (HB1-HB10)w ith aD ÀpÀDb ackbone are obtained. The structure-propertyr elationship, ando ptoelectronic and photovoltaic characteristics of thesen ewly designed hole transport materials are examined comprehensively and compared with reference molecules. In addition, different geometric parameters are also examined with the assistance of density functional theory (DFT) and time-dependent DFT.A ll the designed molecules exhibit narrow HOMO-LUMO energy gaps (E g = 2.82-2.99 eV) compared with the R molecule (E g = 3.05 eV). The designed molecules express redshifting in their absorption spectra with low valueso fe xcitation energy, which in return offer high power conversion efficiencies. Further, density of states and molecular electrostatic potential analysis is performed to locate the differentc harge sites in the molecules. The reorganizational energies of holes and electrons are found to have good values, suggesting that thesen ovel designed molecules are efficient hole transport materials for perovskite solar cells. In addition, the low binding energy values of the designed molecules (compared with R)o ffer high current charged ensity.F inally,c omplex study of HB9:PC 61 BM is also undertaken to understand the charget ransfer between the molecules of the complex.T he resultso fa ll analyses advocate that these novel designed HTMs are promising candidates for the constructiono ffuture high-performance perovskite solarcells.

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Benzenesulfonohydrazides inhibiting urease: Design, synthesis, their in vitro and in silico studies

Cited by 60 publications

References 28 publications

Enhancement in the Photovoltaic Properties of Hole Transport Materials by End‐Capped Donor Modifications for Solar Cell Applications

Enhancement in the Photovoltaic Properties of Hole Transport Materials by End‐Capped Donor Modifications for Solar Cell Applications

Designing of U‐shaped acceptor molecules for indoor and outdoor organic solar cell applications

How Does Bridging Core Modification Alter the Photovoltaic Characteristics of Triphenylamine‐Based Hole Transport Materials? Theoretical Understanding and Prediction

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