Tuning Excited States of Bipyridyl Platinum(II) Chromophores with π-Bonded Catecholate Organometallic Ligands: Synthesis, Structures, TD-DFT Calculations, and Photophysical Properties

2014 ◽  
Vol 53 (13) ◽  
pp. 6624-6633 ◽  
Author(s):  
Jamal Moussa ◽  
Lise-Marie Chamoreau ◽  
Alessandra Degli Esposti ◽  
Maria Pia Gullo ◽  
Andrea Barbieri ◽  
...  
Keyword(s):  
Dft Calculations ◽  
Excited States ◽  
Photophysical Properties ◽  
Td Dft

Solvent Dependence of Structural Dynamics and Spin-flip Processes in 3,4,5-tri(9H-carbazole-9-yl)benzonitrile (ortho-3CzBN)

2020 ◽  
Author(s):  
Masaki Saigo ◽  
Kiyoshi Miyata ◽  
Hajime Nakanotani ◽  
Chihaya Adachi ◽  
Ken Onda
Keyword(s):  
Dft Calculations ◽  
Excited States ◽  
Structural Changes ◽  
Photophysical Properties ◽  
Delayed Fluorescence ◽  
Time Resolved ◽  
Thermally Activated Delayed Fluorescence ◽  
Thermally Activated ◽  
Solvent Dependence ◽  
Acetonitrile Solutions

We have investigated the solvent-dependence of structural changes along with intersystem crossing of a thermally activated delayed fluorescence (TADF) molecule, 3,4,5-tri(9H-carbazole-9-yl)benzonitrile (o-3CzBN), in toluene, tetrahydrofuran, and acetonitrile solutions using time-resolved infrared (TR-IR) spectroscopy and DFT calculations. We found that the geometries of the S1 and T1 states are very similar in all solvents though the photophysical properties mostly depend on the solvent. In addition, the time-dependent DFT calculations based on these geometries suggested that the thermally activated delayed fluorescence process of o-3CzBN is governed more by the higher-lying excited states than by the structural changes in the excited states.<br>

TD-DFT calculations of the excited states of metalloporphyrins relevant to organic solar photovoltaic cells

2014 ◽  
Vol 18 (06) ◽  
pp. 475-492 ◽  
Author(s):  
Neha Agnihotri ◽  
Ronald P. Steer
Keyword(s):  
Dft Calculations ◽  
Electronic State ◽  
Excited States ◽  
Photovoltaic Cells ◽  
Oscillator Strengths ◽  
Solar Photovoltaic ◽  
Dft Methods ◽  
Radiative Transitions ◽  
Td Dft ◽  
Triplet Excited States

The molecular orbital energies and symmetries, electronic state energies and symmetries, and orbital compositions and oscillator strengths for one-photon radiative transitions up to an energy of 4 eV have been calculated by DFT and TD-DFT methods for 15 d0 and d10 metalloporphyrins. Data for both singlet and triplet excited states are reported and used to identify potential candidates for use as photon upconverters by homomolecular triplet–triplet annihilation.

Synthesis and photophysical properties of extended π conjugated naphthalimides

2017 ◽  
Vol 16 (4) ◽  
pp. 539-546 ◽  
Author(s):  
C. Rémy ◽  
C. Allain ◽  
I. Leray
Keyword(s):  
Charge Transfer ◽  
Dft Calculations ◽  
Photophysical Properties ◽  
Photoinduced Charge Transfer ◽  
Time Resolved ◽  
Time Resolved Spectroscopy ◽  
Td Dft ◽  
Photoinduced Charge

A series of π conjugated naphthalimide derivatives were prepared. Compounds display efficient photoinduced charge transfer in solution which was rationalized by time-resolved spectroscopy and modelled by TD-DFT calculations.

scholarly journals Towards Iron(II) Complexes with Octahedral Geometry: Synthesis, Structure and Photophysical Properties

Molecules ◽  
2020 ◽  
Vol 25 (24) ◽  
pp. 5991
Author(s):  
Mohamed Darari ◽  
Antonio Francés-Monerris ◽  
Bogdan Marekha ◽  
Abdelatif Doudouh ◽  
Emmanuel Wenger ◽  
...  
Keyword(s):  
Excited States ◽  
Photophysical Properties ◽  
Octahedral Geometry ◽  
Ligand Field ◽  
Unexpected Result ◽  
Quintet State ◽  
Dft Modeling ◽  
Ligand Charge Transfer ◽  
Td Dft ◽  
Polypyridine Complexes

The control of ligand-field splitting in iron (II) complexes is critical to slow down the metal-to-ligand charge transfer (MLCT)-excited states deactivation pathways. The gap between the metal-centered states is maximal when the coordination sphere of the complex approaches an ideal octahedral geometry. Two new iron(II) complexes (C1 and C2), prepared from pyridylNHC and pyridylquinoline type ligands, respectively, have a near-perfect octahedral coordination of the metal. The photophysics of the complexes have been further investigated by means of ultrafast spectroscopy and TD-DFT modeling. For C1, it is shown that—despite the geometrical improvement—the excited state deactivation is faster than for the parent pseudo-octahedral C0 complex. This unexpected result is due to the increased ligand flexibility in C1 that lowers the energetic barrier for the relaxation of 3MLCT into the 3MC state. For C2, the effect of the increased ligand field is not strong enough to close the prominent deactivation channel into the metal-centered quintet state, as for other Fe-polypyridine complexes.

Synthesis, crystal structure, DFT/TDDFT calculation, photophysical properties and DNA binding studies of morpholino moiety ligand based two Cu(ii) complexes in combination with carboxylates

RSC Advances ◽  
2016 ◽  
Vol 6 (65) ◽  
pp. 60487-60501 ◽  
Author(s):  
Aparup Paul ◽  
Soumen Mistri ◽  
Apurba Bhunia ◽  
Soumen Manna ◽  
Horst Puschmann ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Dna Binding ◽  
Dft Calculations ◽  
Photophysical Properties ◽  
Binding Constants ◽  
Binding Studies ◽  
Td Dft ◽  
Dna Binding Studies ◽  
Ct Dna

Two Cu(II) compounds have been characterized by structure analyses and DFT/TD-DFT calculations. Both the complexes potentially bind with CT-DNA and corresponding binding constants are in the order of 105 M−1.

Electronic excited states of chromium and vanadium bisarene complexes revisited: interpretation of the absorption spectra on the basis of TD DFT calculations

2014 ◽  
Vol 43 (47) ◽  
pp. 17703-17711 ◽  
Author(s):  
Sergey Ketkov ◽  
Nikolai Isachenkov ◽  
Elena Rychagova ◽  
Wen-Bih Tzeng
Keyword(s):  
Dft Calculations ◽  
Absorption Spectra ◽  
Excited States ◽  
Time Dependent ◽  
Electronic Excited States ◽  
Td Dft ◽  
Rydberg Transitions

The influence of the (η6-arene)2M (M = Cr, V, Cr+) composition on parameters of intravalency and Rydberg transitions is explained on the basis of time-dependent DFT.

Relative Stability of the La and Lb Excited States in Adenine and Guanine: Direct Evidence from TD-DFT Calculations of MCD Spectra

2014 ◽  
Vol 5 (11) ◽  
pp. 1806-1811 ◽  
Author(s):  
Fabrizio Santoro ◽  
Roberto Improta ◽  
Tobias Fahleson ◽  
Joanna Kauczor ◽  
Patrick Norman ◽  
...  
Keyword(s):  
Dft Calculations ◽  
Excited States ◽  
Relative Stability ◽  
Direct Evidence ◽  
Td Dft

Solvent Dependence of Structural Dynamics and Spin-flip Processes in 3,4,5-tri(9H-carbazole-9-yl)benzonitrile (ortho-3CzBN)

2020 ◽  
Author(s):  
Masaki Saigo ◽  
Kiyoshi Miyata ◽  
Hajime Nakanotani ◽  
Chihaya Adachi ◽  
Ken Onda
Keyword(s):  
Dft Calculations ◽  
Excited States ◽  
Structural Changes ◽  
Photophysical Properties ◽  
Delayed Fluorescence ◽  
Time Resolved ◽  
Thermally Activated Delayed Fluorescence ◽  
Thermally Activated ◽  
Solvent Dependence ◽  
Acetonitrile Solutions

We have investigated the solvent-dependence of structural changes along with intersystem crossing of a thermally activated delayed fluorescence (TADF) molecule, 3,4,5-tri(9H-carbazole-9-yl)benzonitrile (o-3CzBN), in toluene, tetrahydrofuran, and acetonitrile solutions using time-resolved infrared (TR-IR) spectroscopy and DFT calculations. We found that the geometries of the S1 and T1 states are very similar in all solvents though the photophysical properties mostly depend on the solvent. In addition, the time-dependent DFT calculations based on these geometries suggested that the thermally activated delayed fluorescence process of o-3CzBN is governed more by the higher-lying excited states than by the structural changes in the excited states.<br>

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