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.

Study of the triplet excited states and DFT calculations of iridium(III) complexes with mixed ligands

2018 ◽  
Vol 1164 ◽  
pp. 164-171
Author(s):  
Naokazu Yoshikawa ◽  
Shoko Yamazaki ◽  
Natsumi Kato ◽  
Nobuko Kanehisa ◽  
Tsuyoshi Inoue ◽  
...  
Keyword(s):  
Dft Calculations ◽  
Excited States ◽  
Mixed Ligands ◽  
Triplet Excited States

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

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

Femtosecond spectroscopy and TD-DFT calculations of CuCl42− excited states

2014 ◽  
Vol 43 (47) ◽  
pp. 17820-17827 ◽  
Author(s):  
Elena N. Golubeva ◽  
Ekaterina M. Zubanova ◽  
Michail Ya. Melnikov ◽  
Fedor E. Gostev ◽  
Ivan V. Shelaev ◽  
...  
Keyword(s):  
Steady State ◽  
Dft Calculations ◽  
Excited States ◽  
Transient Absorption ◽  
Femtosecond Spectroscopy ◽  
Transient Absorption Spectroscopy ◽  
Femtosecond Transient Absorption ◽  
Td Dft ◽  
Femtosecond Transient Absorption Spectroscopy ◽  
Photoinduced Processes

Photoinduced processes of tetrahexylammonium tetrachlorocuprate [(C6H13)4N]2CuIICl4 in chloro-organic solvents were investigated by steady state photolysis and femtosecond transient absorption spectroscopy, as well as TD-DFT calculations of excited terms.

Re and Br X-ray Absorption Near-Edge Structure Study of the Ground and Excited States of [ReBr(CO)3(bpy)] Interpreted by DFT and TD-DFT Calculations

2013 ◽  
Vol 52 (10) ◽  
pp. 5775-5785 ◽  
Author(s):  
Stanislav Záliš ◽  
Chris J. Milne ◽  
Amal El Nahhas ◽  
Ana María Blanco-Rodríguez ◽  
Renske M. van der Veen ◽  
...  
Keyword(s):  
Dft Calculations ◽  
Excited States ◽  
Structure Study ◽  
Edge Structure ◽  
X Ray ◽  
Td Dft ◽  
X Ray Absorption

Trends in the TD-DFT calculations of porphyrin and phthalocyanine analogs

2014 ◽  
Vol 18 (08n09) ◽  
pp. 630-641 ◽  
Author(s):  
John Mack ◽  
Justin Stone ◽  
Tebello Nyokong
Keyword(s):  
Dft Calculations ◽  
Excited States ◽  
Magnetic Circular Dichroism ◽  
Exchange Potential ◽  
Configurational Interaction ◽  
Exchange Correlation ◽  
Hartree Fock ◽  
Band Region ◽  
Td Dft ◽  
Range Correction

In 2005, Kobayashi and coworkers reported trends in the TD-DFT spectra of 17 Zn ( II ) porphyrinoids [J. Am. Chem. Soc. 2005; 127: 17697] that were analyzed using Michl's perimeter model as part of a study of the anomalous magnetic circular dichroism (MCD) spectroscopy of zinc tetraphenyltetraacenaphthoporphyrin. In recent years, it has become increasingly clear that TD-DFT calculations with the commonly used hybrid B3LYP exchange-correlation functional of the Gaussian software package are problematic in the B -band region of porphyrinoid spectra, since the degree of configurational interaction between the B and higher energy ππ* state appears to be significantly overestimated. The CAM-B3LYP functional is now often preferred for analyzing the optical properties of porphyrinoids, since it includes a long-range correction of the exchange potential, which incorporates an increasing fraction of Hartree–Fock (HF) exchange as the interelectronic separation increases, making it better suited for studying compounds where there is significant charge transfer in the electronic excited states. The trends in the TD-DFT calculations are reexamined with a wider range porphyrinoid compounds including several with pyrazino moieties and are found to provide a closer agreement with the experimental in the B -band region for complexes such as zinc tetraphenylporphyrin and phthalocyanine.

scholarly journals Excited States Computation of Models of Phenylalanine Protein Chains: TD-DFT and Composite CC2/TD-DFT Protocols

2022 ◽  
Vol 23 (2) ◽  
pp. 621
Author(s):  
Marine Lebel ◽  
Thibaut Very ◽  
Eric Gloaguen ◽  
Benjamin Tardivel ◽  
Michel Mons ◽  
...  
Keyword(s):  
Excited States ◽  
Potential Energy Surfaces ◽  
Density Functional ◽  
Vibrational Energy ◽  
Zero Point ◽  
Quantitative Agreement ◽  
Geometrical Parameters ◽  
Excitation Energies ◽  
Dft Methods ◽  
Td Dft

The present benchmark calculations testify to the validity of time-dependent density functional theory (TD-DFT) when exploring the low-lying excited states potential energy surfaces of models of phenylalanine protein chains. Among three functionals suitable for systems exhibiting charge-transfer excited states, LC-ωPBE, CAM-B3LYP, and ωB97X-D, which were tested on a reference peptide system, we selected the ωB97X-D functional, which gave the best results compared to the approximate coupled-cluster singles and doubles (CC2) method. A quantitative agreement for both the geometrical parameters and the vibrational frequencies was obtained for the lowest singlet excited state (a ππ* state) of the series of capped peptides. In contrast, only a qualitative agreement was met for the corresponding adiabatic zero-point vibrational energy (ZPVE)-corrected excitation energies. Two composite protocols combining CC2 and DFT/TD-DFT methods were then developed to improve these calculations. Both protocols substantially reduced the error compared to CC2 and experiment, and the best of both even led to results of CC2 quality at a lower cost, thus providing a reliable alternative to this method for very large systems.

scholarly journals Synthesis, optical and electrochemical study of bipolar heterocyclic systems, including 1,2,4-oxadiazole moiety

2016 ◽  
Vol 4 (1) ◽  
Author(s):  
D. G. Selivanova ◽  
O. A. Mayorova ◽  
A. A. Gorbunov ◽  
A. N. Vasyanin ◽  
M. V. Dmitriev ◽  
...  
Keyword(s):  
Excited States ◽  
Density Functional ◽  
Time Dependent ◽  
Electrochemical Studies ◽  
Absorption Data ◽  
Functional Theory ◽  
Conjugation Chain ◽  
Td Dft ◽  
Triplet Excited States ◽  
New Compounds

AbstractTwo new 3,5-dihetarylsubstituted 1,2,4- oxadiazoles 8 a,b, including N-alkyl substituted carbazole and thiophene moieties, were synthesized as potential components of materials for organic electronics devices. Optical and electrochemical properties of all new compounds were investigated. On the basis of the experimental UV absorption data, the values of bandgap energies equal to 3.44 eV (8a) and 3.05 eV (8b) were determined. The values of their ionization potentials, HOMO levels (−5.62 eV for 8a, −5.46 eV – for 8b), as well as their electron affinity levels, LUMO levels (−2.2 eV for 8a, −2.4 eV – for 8b), were calculated from the results of electrochemical studies. The energy of the triplet excited states of 8 a,b was defined with the help of time-dependent density functional theory (TD-DFT), comprising 2.68 eV (8a) and 2.32 eV (8b), where the greatest value of this parameter was for the compound with a shorter conjugation chain.

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