In-depth quantum chemical investigation of electro-optical and charge-transport properties of trans-3-(3,4-dimethoxyphenyl)-2-(4-nitrophenyl)prop-2-enenitrile

Irfan, Ahmad; Muhammad, Shabbir; Chaudhry, Aijaz Rasool; Al-Assiri, M.S.; Jin, Ruifa; Kalam, Abul; Shkir, Mohd.; Asiri, Abdullah M.

doi:10.1016/j.crci.2015.05.020

Cited by 32 publications

(6 citation statements)

References 54 publications

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“…Previously, it has been showed that B3LYP functional provide the good results among standard DFT [28][29][30][31][32][33][34] functionals for geometry optimizations of medium and large size molecules [35][36][37][38][39]. The B3LYP functional and 6-31G(d,p) basis set was successfully used to optimize the ground state geometries where it was found a suitable level for small organic compounds [40,41].…”

Section: Computational Detailsmentioning

confidence: 99%

Computational Designing of Low Energy Gap Small Molecule Acceptors for Organic Solar Cells

Irfan

Mahmood

2018

J. Mex. Chem. Soc.

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In this study, effort is done to design a series of narrowband-gap small molecule acceptors for organic solar cells. We have predicated the electronic and optical properties using theoretical methods. Results show that the orbital spatial distribution, HOMO/LUMO energy levels, band gap and optical properties can be systematically changedby modification of terminal acceptor units and conjugated system. Most of the acceptors show low energy gaps reveal thermodynamical more stability. Conjugated system help to tune the electronic properties and decrease the band gap of small molecules. Finally, we have identified potential terminal acceptor groups for proficient organic solar cell materials.

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Section: Computational Detailsmentioning

confidence: 99%

Computational Designing of Low Energy Gap Small Molecule Acceptors for Organic Solar Cells

Irfan

Mahmood

2018

J. Mex. Chem. Soc.

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“…Recently, we have optimized the geometries of organic compounds different compounds by using B3LYP functional and proved that it is reliable approach to reproduce the experimental data [8,[14][15][16][17][18][19]. The absorption wavelengths have been computed by using TD-DFT [20,21].…”

Section: Computational Detailsmentioning

confidence: 99%

“…The photophysical properties were studied by time dependent DFT (TDDFT). The effect of B3LYP, MPW1PW91 and PBE1PBE functionals have been studied on the absorption wavelengths [8][9][10][11]. The light was shed on the chemical properties on the basis of computed descriptors, i.e.…”

Section: Introductionmentioning

confidence: 99%

Antibacterial activities, DFT and QSAR studies of quinazolinone compounds

Al‐Sehemi¹,

Irfan²,

Alrumman³

et al. 2016

Bull. Chem. Soc. Eth.

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ABSTRACT. The quinazolinone compounds (1 and 2) in this work were examined for their in vitro antibacterial activities against gram-positive (Staphylococcus aureus) and gram-negative bacteria (Klebsiella pneumonia, Proteus bacilli and Shigella flexneri). Compared to the reference antibiotic chloramphenicol, these compounds showed high antibacterial activities against studied strains with inhibition zones observation. The ground state geometries have been optimized by using density functional theory (DFT) at B3LYP/6-31G* level of theory. The absorption spectra have been calculated by using time dependent density functional theory (TDDFT) with and without solvent. The effect of different functionals (B3LYP, MPW1PW91, and PBE1PBE) on the absorption wavelengths has been studied. The ionization potential (IP), electron affinity (EA), energy gap (Egap), electronegativity (χ), hardness (η), electrophilicity (ω), softness (S) and electrophilicity index (ωi) were computed and discussed. The nonlinear optical (NLO) properties vary by changing the theory (DFT to HF) or functional (B3LYP to CAM-B3LYP). The physicochemical parameters have been studied by quantitative structure-activity relationship (QSAR). The computed properties of investigated compounds have been compared with the Chloramphenicol as well as available experimental data.

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“…Additionally, previous work revealed that the B3LYP/6-31G** level of theory is good to predict the electronic and charge transport properties of sulfur compounds [45]. In the current study, the ground and excited state geometries have been optimized by DFT [46][47][48][49][50][51] at B3LYP/6-31G** and TDDFT levels of theory which have been proved as effective approaches, respectively [52][53][54]. The TD-B3LYP/6-31G** level was applied to optimize the first excited state geometries of the studied compounds.…”

Section: Computational Detailsmentioning

confidence: 96%

Exploration of optoelectronic, nonlinear and charge transport properties of hydroquinoline derivatives by DFT approach

Irfan

Chaudhry

Muhammad

et al. 2020

Materials Science-Poland

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Present investigation deals with an in depth study of three compounds including 4-(4-chlorophenyl)-8-methyl-2-oxo- 1,2,5,6,7,8-hexahydroquinoline-3-carbonitrile (1), 4-(4-bromophenyl)-8-methyl-2-oxo-1,2,3,4,4a,5,6,7-octahydroquinoline-3- carbonitrile (2) and 8-methyl-2-oxo-4-(thiophen-2-yl)-1,2,5,6,7,8-hexahydroquinoline-3-carbonitrile (3) with respect to their structural, electronic, optical and charge transport properties. The ground and excited states geometries were optimized by density functional theory (DFT) and time dependent DFT, respectively. To rationalize the adopted methodology, the calculated geometrical parameters at ground state were compared with the experimental crystal structures. Several quantum chemical insights including the analysis of frontier molecular orbitals (FMOs), total/partial density of states (T/PDOS), molecular electrostatic potentials (MEP), local and global reactivity descriptors revealed that the studied compounds would be efficient multifunctional materials. The absorption wavelengths as well as their major transitions were thoroughly studied at TD-B3LYP/6-31G** level of theory. The smaller hole reorganization energies indicate that all these compounds might show better hole transport tendency. The anionic geometry relaxation of compound 2 is larger than the cationic form which leads to higher electron reorganization energy revealing the reduction of electron charge transport as compared to the hole.

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In-depth quantum chemical investigation of electro-optical and charge-transport properties of trans-3-(3,4-dimethoxyphenyl)-2-(4-nitrophenyl)prop-2-enenitrile

Cited by 32 publications

References 54 publications

Computational Designing of Low Energy Gap Small Molecule Acceptors for Organic Solar Cells

Computational Designing of Low Energy Gap Small Molecule Acceptors for Organic Solar Cells

Antibacterial activities, DFT and QSAR studies of quinazolinone compounds

Exploration of optoelectronic, nonlinear and charge transport properties of hydroquinoline derivatives by DFT approach

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