Effect of Ligands on the Photoluminescence Performance of Ir(III) Complexes: A Theoretical Exploration

2013 ◽  
Vol 798-799 ◽  
pp. 219-222
Author(s):  
Jian Po Zhang ◽  
Li Jin ◽  
Xing Jin ◽  
Xiu Yun Sun ◽  
Fu Quan Bai
Keyword(s):  
Charge Transfer ◽  
Ground State ◽  
Electronic Structures ◽  
Spectroscopic Properties ◽  
Molecular Orbitals ◽  
Experimental Results ◽  
Frontier Molecular Orbitals ◽  
Bond Lengths ◽  
Td Dft

A series of iridium (III) complexes (C^N)2Ir (Pic) (C^N = Phi (1), Ppi (2), Mpfpi (3), and Cpfpi (4) have been investigated theoretically to explore their electronic structures and spectroscopic properties. The calculate bond lengths of Ir-N and Ir-O in the ground state agree well with the corresponding experimental results. At the TD-DFT and PCM levels, 1-4 give rise to absorptions at 359, 360, 348, and 335 nm and phosphorescent emissions at 454 , 469, 441, and 425 nm, respectively. The transitions of 1-4 are all attributed to {[d (Ir)+π (C^N)][π*(C^N) or π*(Pic)]} charge transfer. It is shown that the emissions are significantly dominated by the metal participating in the frontier molecular orbitals and affected by the C^N ligands.

THEORETICAL COMPUTATIONAL STUDIES ON ELECTRONIC STRUCTURES, SPECTROSCOPIC PROPERTIES AND NITROGEN HETEROATOM EFFECT OF A SPECIES OF ASYMMETRICAL DIIMINE LIGAND PLATINUM(II) COMPLEXES

2009 ◽  
Vol 08 (04) ◽  
pp. 603-613 ◽  
Author(s):  
FU-QUAN BAI ◽  
TAO LIU ◽  
XIN ZHOU ◽  
JIAN-PO ZHANG ◽  
HONG-XING ZHANG
Keyword(s):  
Density Functional Theory ◽  
Charge Transfer ◽  
Electronic Structures ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Spectroscopic Properties ◽  
Polarizable Continuum Model ◽  
Molecular Orbitals ◽  
Functional Theory ◽  
Diimine Ligand

Electronic structures and spectroscopic properties of a series of platinum(II) complexes based on the C-linked asymmetrical diimine ligand (2-pyridyl-pyrazole (1), 2-pyridyl-1,2,4-triazole (2), 2-pyridyl-tetrazole (3), 2-pyrazine-pyrazole (4) have been studied by the time-dependent density functional theory calculations with polarizable continuum model. The ground- and excited-state structures were optimized by the density functional theory and single-excitation configuration interaction methods, respectively. The calculated structures and spectroscopic properties are in agreement with the corresponding experimental data. The results of the spectroscopic investigations revealed that the lowest-energy absorptions have1,3metal-to-ligand charge transfer (MLCT)/1,3single ligand centered charge transfer (ILCT) mixing characters. The highest-occupied molecular orbitals (HOMOs) of 1–4 are composed of Pt ( d yz) and azole, while the lowest-unoccupied molecular orbitals (LUMOs) are mainly localized upon the pyridyl-azolate ligand (70% on the pyridine segment). From 1 to 3, the molecular orbital (MO) energies of HOMO and LUMO are decreased and the HOMO energies are changed more remarkably. This is caused by that the conjugation of the azolate segment of the ligand are enhanced through introducing more N heteroatoms into this segment. As a result of MO energy change, the lowest-energy absorptions are blue-shifted in the order 1 < 2 < 3. With the replacement of pyridyl by pyrazine, the HOMO energy of 4 is comparable to 1, but the LUMO energy is decreased by 0.8 eV, and the lowest-energy absorptions are red-shifted to 2.36 eV. Otherwise, the phosphorescent emissions of these complexes have the 3MLCT/3ILCT characters, and should originate from the lowest-energy absorptions. The emissions of 1–4 are red-shifted in the order 3 < 2 < 1 < 4. The heteroatom effect is suitable for tuning the spectra of this kind of materials.

DFT and TD-DFT Calculations on the Electronic Structures and Spectroscopic Properties of Cyclometalated Platinum(II) Complexes

2007 ◽  
Vol 111 (25) ◽  
pp. 5465-5472 ◽  
Author(s):  
Xin Zhou ◽  
Qing-Jiang Pan ◽  
Bao-Hui Xia ◽  
Ming-Xia Li ◽  
Hong-Xing Zhang ◽  
...  
Keyword(s):  
Dft Calculations ◽  
Electronic Structures ◽  
Spectroscopic Properties ◽  
Td Dft

scholarly journals Sensors: Highly Selective SAM-Nanowire Hybrid NO2 Sensor: Insight into Charge Transfer Dynamics and Alignment of Frontier Molecular Orbitals (Adv. Funct. Mater. 5/2014)

2014 ◽  
Vol 24 (5) ◽  
pp. 566-566
Author(s):  
Martin W. G. Hoffmann ◽  
Joan Daniel Prades ◽  
Leonhard Mayrhofer ◽  
Francisco Hernandez-Ramirez ◽  
Tommi T. Järvi ◽  
...  
Keyword(s):  
Charge Transfer ◽  
Molecular Orbitals ◽  
Frontier Molecular Orbitals ◽  
No2 Sensor ◽  
Charge Transfer Dynamics ◽  
Insight Into

Ground state geometries, UV/vis absorption spectra and charge transfer properties of triphenylamine-thiophenes based dyes for DSSCs: A TD-DFT benchmark study

2018 ◽  
Vol 1125 ◽  
pp. 39-48 ◽  
Author(s):  
Zakaria Mohyi Eddine Fahim ◽  
Si Mohamed Bouzzine ◽  
Ait Aicha Youssef ◽  
Mohammed Bouachrine ◽  
Mohamed Hamidi
Keyword(s):  
Charge Transfer ◽  
Absorption Spectra ◽  
Ground State ◽  
Benchmark Study ◽  
Td Dft ◽  
Transfer Properties

DFT and TD-DFT study on structures, related energies, frontier molecular orbitals and UV–Vis spectra of [M(Tp)(PPh3)(Cl)(L)] (M = Ru and Fe; L = C3H4N2 and C13H11N)

Polyhedron ◽  
2015 ◽  
Vol 102 ◽  
pp. 216-223 ◽  
Author(s):  
Tsang-Hsiu Wang ◽  
Ching-Hsiang Hsiao ◽  
Shih-Hsiung Chen ◽  
Yi-Tung Cheng ◽  
Li-Yun Chen
Keyword(s):  
Molecular Orbitals ◽  
Dft Study ◽  
Frontier Molecular Orbitals ◽  
Td Dft

scholarly journals Highly Selective SAM-Nanowire Hybrid NO2Sensor: Insight into Charge Transfer Dynamics and Alignment of Frontier Molecular Orbitals

2013 ◽  
Vol 24 (5) ◽  
pp. 595-602 ◽  
Author(s):  
Martin W. G. Hoffmann ◽  
Joan Daniel Prades ◽  
Leonhard Mayrhofer ◽  
Francisco Hernandez-Ramirez ◽  
Tommi T. Järvi ◽  
...  
Keyword(s):  
Charge Transfer ◽  
Molecular Orbitals ◽  
Frontier Molecular Orbitals ◽  
Charge Transfer Dynamics ◽  
Insight Into

scholarly journals Evolution of the Spectroscopic Properties of Hg and Hg2 Interacting with Molecular Clusters

1994 ◽  
Vol 14 (1-3) ◽  
pp. 61-83 ◽  
Author(s):  
C. Dedonder-Lardeux ◽  
S. Martrenchard-Barra ◽  
C. Jouvet ◽  
D. Solgadi ◽  
F. Amar
Keyword(s):  
Structural Properties ◽  
Ground State ◽  
Multiphoton Ionization ◽  
Spectroscopic Properties ◽  
Molecular Clusters ◽  
Experimental Results ◽  
Ground State Structure ◽  
State Structure ◽  
Multiphoton Ionization Spectroscopy

The spectroscopic properties of mercury and mercury dimer clustered with water, ammonia and 1–1 dimethylether have been studied through mass selected resonance enhanced multiphoton ionization spectroscopy. The ground state structure of these clusters have been calculated. Comparison between calculations and experimental results show that the spectrum is not governed by the structural properties of the clusters.

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