Theoretical study of geometric, optical, nonlinear optical, UV–Vis spectra and phosphorescence properties of iridium(III) complexes based on 5-nitro-2-(2′,4′-difluorophenyl)pyridyl

Boukabene, Mohamed; Brahim, Houari; Hadji, Djebar; Guendouzi, Abdelkrim

doi:10.1007/s00214-020-2560-9

Cited by 27 publications

(3 citation statements)

References 51 publications

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“…Excellent agreement has been obtained in earlier studies. [48][49][50] Compared to PBE0, CAM-B3LYP, ωB97X-D, and M05-2X functionals; the B3LYP/6-311++G(d,p) level was found to give the best match with the experimental ∆𝜀 at 2.72 eV. This experimental ∆𝜀 value is measured by UV-vis (Fig.…”

Section: Frontier Molecular Orbitals (Fmos) Analysismentioning

confidence: 87%

Synthesis and characterization of novel thiosemicarbazide for nonlinear optical applications: combined experimental and theoretical study

HADJI,

BENMOHAMMED,

MOUCHAAL

et al. 2023

Rev.Roum.Chim.

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(E)-4-(4-methoxyphenyl)-1-((E)-3(2nitrophenyl) allylidene) thiosemicarbazide was synthesised and screened for nonlinear optical properties. The novel compound has been characterized by infrared spectroscopy, 1H and 13C nuclear magnetic resonance. The experimental and theoretical optical gap energy is obtained using the Tauc method and density functional theory and has been estimated to be around 2.72 and 2.69 eV, respectively. The synthesized thiosemicarbazide exhibits efficiency hyper-Rayleigh scattering hyperpolarizability is calculated to be 6794.51 a.u. at the PBE0 functional. A direct relationship of the hyper-Rayleigh scattering hyperpolarizability with the optical band gap and between the hyper-Rayleigh scattering hyperpolarizability and electric field-induced second harmonic generation is found. The study showed the potential of the novel thiosemicarbazide as nonlinear optical candidates.

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Section: Frontier Molecular Orbitals (Fmos) Analysismentioning

confidence: 87%

Synthesis and characterization of novel thiosemicarbazide for nonlinear optical applications: combined experimental and theoretical study

HADJI,

BENMOHAMMED,

MOUCHAAL

et al. 2023

Rev.Roum.Chim.

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“…The PBE0 functional is often used in calculations for transition metal complexes, including iridium complexes, and has been shown to accurately reproduce the electronic spectra and geometry of such compounds [52][53][54][55][56][57][58]. The def2-TZVP, (8s7p6d1f)/[6s4p3d1f], basis set with the appropriate ECP was used for iridium, while for carbon, nitrogen, and oxygen, the TZVP basis, (11s6p1d)/[5s3p1d] and (5s1p)/[3s1p], for hydrogen was used [59,60].…”

Section: Calculation Methodsmentioning

confidence: 99%

Theoretical Investigation of Iridium Complex with Aggregation-Induced Emission Properties

Lodowski,

Jaworska

2024

Molecules

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The mechanism of aggregation-induced emission (AIE) for the bis(1-(2,4-difluorophenyl)-1H-pyrazole)(2-(20-hydroxyphenyl)-2-oxazoline)iridium(III) complex, denoted as Ir(dfppz)2(oz), was investigated with use DFT and the TD-DFT level of theory. The mechanism of radiationless deactivation of the triplet state was elucidated. Such a mechanism requires an additional, photophysical triplet channel of the internal conversion (IC) type, which is activated as a result of intramolecular motion deforming the structure of the oz ligand and distorting the iridium coordination sphere. Formally, the rotational movement of the oxazoline relative to the C–C bond in the oz ligand is the main active coordinate that leads to the opening of the triplet channel. The rotation of the oxazoline group and the elongation of the Ir-Nox bond cause a transition between the luminescent, low-lying triplet state with a d/π→π* characteristic (T1(eq)), and the radiationless d→d triplet state (T1(Ir)). This transition is made possible by the low energy barrier, which, based on calculations, was estimated at approximately 8.5 kcal/mol. Dimerization, or generally aggregation of the complex molecules, blocks the intramolecular movement in the ligand and is responsible for a strong increase in the energy barrier for the T1(eq)⇝T1(Ir) conversion of triplet states. Thus, the aggregation phenomenon blocks the nonradiative deactivation channel of the excited states and, consequently, contributes to directing the photophysical process toward phosphorescence. The mechanism involved in locking the nonradiative triplet path can be called restricted access to singlet–triplet crossing (RASTC).

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“…Starting from X-ray geometries, the four complexes Pt-1, Pt-2, Pt-3 and Pt-4 were optimized in chloroform using hybrid exchange-correlation functional B3PW91 [26][27][28][29]. LANL2DZ [30,31] base set was employed for all atoms, augmented with d polarization functions on C(0.587), N(0.736), S(0.496), and O(0.961), and augmented with f polarization functions on Pt(0.993).…”

Section: Computational Detailsmentioning

confidence: 99%

Theoretical investigation on orange-emitting cyclometalated platinum (II) complexes containing organosilyl/organocarbon-substituted 2-(2-thienyl)pyridine ligands

Mezouar

Brahim

2022

Photochem Photobiol Sci

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This paper presents a theoretical investigation of structural, optical, and phosphorescence properties of four cyclometalated Pt(II) complexes containing substituted 2-(2-thienyl)pyridine ligands using DFT and TD-DFT methods. Geometrical parameters of ground states were calculated and compared with available experimental data. Electronic absorptions were studied and assigned in terms of natural transition orbitals. Phosphorescence spectra have been simulated with adiabatic Hessian and adiabatic shift approaches according to the Franck-Condon approximation. Theoretical and experimental results agree and show that the four complexes exhibit two intense bands in orange region. Main normal modes involved in phosphorescence bands were analyzed and assigned.

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Theoretical study of geometric, optical, nonlinear optical, UV–Vis spectra and phosphorescence properties of iridium(III) complexes based on 5-nitro-2-(2′,4′-difluorophenyl)pyridyl

Cited by 27 publications

References 51 publications

Synthesis and characterization of novel thiosemicarbazide for nonlinear optical applications: combined experimental and theoretical study

Synthesis and characterization of novel thiosemicarbazide for nonlinear optical applications: combined experimental and theoretical study

Theoretical Investigation of Iridium Complex with Aggregation-Induced Emission Properties

Theoretical investigation on orange-emitting cyclometalated platinum (II) complexes containing organosilyl/organocarbon-substituted 2-(2-thienyl)pyridine ligands

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