Computational modelling and characterisation of phosphole adopted in triphenyl amine photosensitisers for solar cell applications

Ogunyemi, Babatunde Temitope; Oyeneyin, Oluwatoba Emmanuel; Esan, Oluwaseun Timothy; Adejoro, Isaiah Ajibade

doi:10.1016/j.rechem.2020.100069

Cited by 13 publications

(9 citation statements)

References 27 publications

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“…On the other hand, comparable FMTC to BTC, the LHE of FMTC is decreased via 0.22 eV due to the substitution of furan with a phenyl group. The LHE values for BTC, CBTC, BBTC, MBTC, and MOBTC were in the close range (0.856–0.951) indicating that those MSs gave similar photocurrent [ 34 ].…”

Section: Resultsmentioning

confidence: 99%

Hydrazone-based Materials; DFT, TD-DFT, NBO Analysis, Fukui Function, MESP Analysis, and Solar Cell Applications

2022

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Due to numerous pharmaceutical and biological activities hydrazone (TC) based materials, it was important to investigate quantum chemical studies such as Density functional theory (DFT) calculations, natural bond orbital (NBO) analysis, molecular electrostatic potential (MESP), and local reactivity usage Fukui function for six TC derivatives compounds. DFT, NBO, MESP, and local reactivity calculations were obtained via utilizing CAM-Becke's three-parameter functional and Leee Yange Parr (CAM-B3LYP) functional and 6-311G + + (2d, 2p) basis set. Optimized molecular structures for all studied compounds were obtained usage the DFT/CAM-B3LYP/6-311G + + (2d, 2p) method. In addition, the highest occupied molecular orbital (HOMO), lowest unoccupied molecular orbital (LUMO), energy gap (Eg), light harvest efficiency (LHE), and open-circuit voltage (Voc) of all studied MSs are calculated and illustrated. These properties indicate that these molecular modeling structures as good candidates for utilization in organic DSSCs. The calculated spectroscopic investigations of hydrazine derivatives have been obtained by applying the TD/CAM-B3LYP/6-311G + + (2d, 2p) method. the calculated UV–Vis absorption spectra for molecular structures under study show nice correlations with experimental spectra.

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Section: Resultsmentioning

confidence: 99%

Hydrazone-based Materials; DFT, TD-DFT, NBO Analysis, Fukui Function, MESP Analysis, and Solar Cell Applications

2022

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“…Synthetically, many creative and interesting molecular architectures incorporating triphenylamines have been reported. 5 However, much less attention has been paid to the solid-state structures of this important class of organic functional materials and how one can predict or attempt to control the way they aggregate to form crystals or thin films suitable for device fabrication. This is probably due to the relative difficulties one encounters in growing single crystals suitable for X-ray studies compared with oligothiophenes, for instance.…”

Section: ■ Introductionmentioning

confidence: 99%

Di- and Tricyanovinyl-Substituted Triphenylamines: Structural and Computational Studies

Pham,

Bader

2024

ACS Omega

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We report herein on the solid-state structures of three closely related triphenylamine derivatives endowed with tricyanovinyl (TCV) and dicyanovinyl (DCV) groups. The molecules described contain structural features commonly found in the design of functional organic materials, especially donor−acceptor molecular and polymeric architectures. The common feature noticeable in these structures is the impact of these exceptionally strong electron-accepting groups in forcing partial planarity of the portion of the molecule carrying these groups and directing the molecular packing in the solid state, resulting in the formation of πstacks of dimers within the unit cell of each. Stacks are formed between phenyl groups bearing electron-accepting groups on two adjacent molecules. Short π−π stack distances ranging from 3.283 to 3.671 Å were observed. Such motif patterns are thought to be conducive for better charge transport in organic semiconductors and enhanced device performance. Intramolecular charge transfer is evident from the shortening of the observed experimental bond lengths in all three compounds. The nitrogen atoms (of the cyano groups) have been shown to be extensively involved in short contacts in all three structures, primarily through C−H•••NC interactions with distances as short as 2.462 Å. The compounds reported here are (3,3-dicyano-2-(4-(diphenylamino)phenyl)-1λ 3allylidene)amide or tricyanovinyltriphenylamine, Ph 3 NTCV (1); 2-(4-(diphenylamino)benzylidene)-malononitrile or dicyanovinyltriphenylamine, Ph 3 NDCV (2); and (3,3-dicyano-2-(4-(di-p-tolylamino)phenyl)-1λ 3 -allylidene)amide or dimethyltricyanovinyltriphenylamine, Me 2 Ph 3 NTCV (3). Results of density functional theory calculations using p) indicate the lowering of LUMO levels as a result of the introduction of these groups with band gaps of 3.13, 2.61, and 2.55 eV for compounds 1− 3, respectively, compared with 4.65 eV calculated for triphenylamine. This is supported by the electronic and fluorescence spectra of these molecules with absorption λ max of 483, 515, and 545 nm for compounds 1, 2, and 3, respectively.

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“…Heterocyclic compounds are planar rings of carbon atoms containing at least one heteroatom such as O, N, P and/or S in their structures 1 , 2 . They are of interest to scientists and researchers because of their applications in different areas of materials and pharmaceutical research 3 , 4 , 5 , 6 . Nitrogen heterocyclic compounds are important building blocks in the many bioactive natural products and commercial drugs.…”

Section: Introductionmentioning

confidence: 99%

Synthesis, spectroscopic, topological, hirshfeld surface analysis, and anti-covid-19 molecular docking investigation of isopropyl 1-benzoyl-4-(benzoyloxy)-2,6-diphenyl-1,2,5,6-tetrahydropyridine-3-carboxylate

Ramalingam

Murugavel²,

Sambandam

et al. 2022

Heliyon

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Computational modelling and characterisation of phosphole adopted in triphenyl amine photosensitisers for solar cell applications

Cited by 13 publications

References 27 publications

Hydrazone-based Materials; DFT, TD-DFT, NBO Analysis, Fukui Function, MESP Analysis, and Solar Cell Applications

Hydrazone-based Materials; DFT, TD-DFT, NBO Analysis, Fukui Function, MESP Analysis, and Solar Cell Applications

Di- and Tricyanovinyl-Substituted Triphenylamines: Structural and Computational Studies

Synthesis, spectroscopic, topological, hirshfeld surface analysis, and anti-covid-19 molecular docking investigation of isopropyl 1-benzoyl-4-(benzoyloxy)-2,6-diphenyl-1,2,5,6-tetrahydropyridine-3-carboxylate

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