Electronic, optical and charge transfer properties of α,α′-bis(dithieno[3,2-b:2′,3′- d]thiophene) (BDT) and its heteroatom-substituted analogues

Irfan, Ahmad; Nadeem, Muhammad; Athar, Makshoof; Kanwal, Farah; Zhang, Jingping

doi:10.1016/j.comptc.2011.04.032

Cited by 20 publications

(11 citation statements)

References 34 publications

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“…Because carbon nanotubes and nanoribbons can contain hundreds of carbon atoms, the B3LYP functional should not be used in attempts to reproduce experimental data for such molecules. In recent studies performed by us, the B3LYP functional was used to investigate the electronic properties of tris(8-hydroxyquinolinato) aluminum derivatives, triphenylamine-based sensitizers, and tin phthalocyanine derivatives [34][35][36][37], and applying the B3LYP functional yielded results that agreed reasonably well with the corresponding experimental data. Thus, in the present study, we used B3LYP to shed light on the electronic properties of Zn porphyrin derivatives.…”

Section: Computational Detailssupporting

confidence: 65%

Quantum chemical investigations aimed at modeling highly efficient zinc porphyrin dye sensitized solar cells

et al. 2012

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Zinc tetraphenylporphyrin (ZnTPP) was modified by a push-pull strategy and then density functional theory (DFT) and time-dependent DFT (TD-DFT) calculations were performed for the resulting derivatives. The smallest HOMO-LUMO energy gaps were found in ZnTPP-6 and ZnTPP-7, which had nitro substituents and a conjugated chain, while the largest was observed for ZnTPP-5. The energy gaps of all of the systems designed in this work were smaller than that of ZnTPP. Clear intramolecular charge transfer was observed from donor to acceptor in ZnTPP-6 and ZnTPP-7, which had nitro groups at positions R8, R9, and R10, as well as in ZnTPP-3 and ZnTPP-4, which had cyano groups at those positions. The narrow band gaps (compared to that of ZnTPP) of these designed systems, where the LUMO is above the conduction band of TiO(2) and the HOMO is below the redox couple, indicate that they are efficient sensitizers. The B bands of these newly designed derivatives, except for ZnTPP-5, are redshifted compared with the B band of ZnTPP.

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Section: Computational Detailssupporting

confidence: 65%

Quantum chemical investigations aimed at modeling highly efficient zinc porphyrin dye sensitized solar cells

et al. 2012

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“…Moreover, to the best of our knowledge, no quantum chemical study about the electronic, spectroscopic, charge transfer properties, nonlinear optical properties (NLO) and quantitative structure-activity relationship (QSAR) have been carried out so far. In this work, the structural and electronic properties were investigated by density functional theory (DFT) which has been used intensively and proved an efficient approach [6,7]. The photophysical properties were studied by time dependent DFT (TDDFT).…”

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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“…The properties of ionic state including IP and EA are evaluated at B3LYP/6‐31G** level with respect to B3LYP/6‐31++G** method. Based on the optimized neutral state geometry, the electronic excitation energies and the corresponding oscillation strengths, as well as the absorption wavelengths of the low‐lying electronically excited states for the fused thiophene derivatives in o ‐C 6 H 4 Cl 2 and tetrahydrofuran (THF) solvents are estimated by using the time‐dependent DFT (TD‐DFT) based on the CAM‐B3LYP/6‐31++G** level with the polarizable continuum model . All the calculations are implemented in the Gaussian 09 software package…”

Section: Theoretical Methodologymentioning

confidence: 99%

The impact of diperfluorophenyl and thienyl substituents on the electronic structures and charge transport properties of the fused thiophene semiconductors

Wang

Dai

Song

2018

Int J of Quantum Chemistry

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The charge transport properties of 3 fused thiophene semiconductors, end‐capped with diperfluorophenylthien‐2‐yl (DFPT) groups (DFPT‐thieno[2′, 3′:4, 5]thieno[3, 2‐b]thieno[2, 3‐d]thiophene (TTA), DFPT‐dithieno[2, 3‐b:3′, 2′‐d]thiophenes (DTT), and DFPT‐thieno[3, 2‐b]thiophene (TT)), are explored via density functional theory (DFT). To gain a better understanding of the impact of diperfluorophenyl and thienyl substituents on the electronic structures and charge transport properties of these molecules, the geometric structures, reorganization energy, frontier molecular orbitals, molecular ionization potentials and electron affinities, absorption spectra of the corresponding molecules including diperfluorophenyl (DFP)‐TTA, DFP‐DTT, DFP‐TT, dithienyl (DT)‐TTA, DT‐DTT, DT‐TT as well as their parent molecules (TTA, DTT and TT) are investigated for comparison. The calculated results show that introducing perfluorophenyl groups to the fused thiophenes could be a good strategy to promote electron transport, while the insertion of additional thiophene rings to DFP‐end‐capped derivatives could further extend the π‐conjugation and enhance the charge transport properties of DFPT‐end‐capped analogs.

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Electronic, optical and charge transfer properties of α,α′-bis(dithieno[3,2-b:2′,3′- d]thiophene) (BDT) and its heteroatom-substituted analogues

Cited by 20 publications

References 34 publications

Quantum chemical investigations aimed at modeling highly efficient zinc porphyrin dye sensitized solar cells

Quantum chemical investigations aimed at modeling highly efficient zinc porphyrin dye sensitized solar cells

Antibacterial activities, DFT and QSAR studies of quinazolinone compounds

The impact of diperfluorophenyl and thienyl substituents on the electronic structures and charge transport properties of the fused thiophene semiconductors

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