Effect of semi-empirical parameters on the triplet energy levels and triplet-triplet transition in benzene

1971 ◽  
Vol 5 (3) ◽  
pp. 265-272 ◽  
Author(s):  
A. B. Sannigrahi
Keyword(s):  
Energy Levels ◽  
Triplet Energy ◽  
Semi Empirical ◽  
Triplet Transition

Semi-empirical Molecular Orbital Energy Levels of the Hexammine and Chloroammine Complexes of Co(IV)

1967 ◽  
Vol 22 (2) ◽  
pp. 170-175 ◽  
Author(s):  
Walter A. Yeranos ◽  
David A. Hasman
Keyword(s):  
Molecular Orbital ◽  
Energy Levels ◽  
Empirical Evaluation ◽  
Wave Functions ◽  
Electronic Transitions ◽  
Orbital Energy ◽  
Molecular Orbital Energy ◽  
The One ◽  
Semi Empirical

Using the recently proposed reciprocal mean for the semi-empirical evaluation of resonance integrals, as well as approximate SCF wave functions for Co3+, the one-electron molecular energy levels of Co (NH3) 3+, Co (NH3) 5Cl2+, and Co (NH3) 4Cl21+ have been redetermined within the WOLFSBERG–HELMHOLZ approximation. The outcome of the study fits remarkably well with the observed electronic transitions in the u.v. spectra of these complexes and prompts different band assignments than previously suggested.

scholarly journals Parametric Calculations of Radiative Decay Rates for Magnetic Dipole and Electric Quadrupole Transitions in Tm IV, Yb V, and Er IV

Atoms ◽  
2018 ◽  
Vol 6 (3) ◽  
pp. 52
Author(s):  
Wan-Ü Tchang-Brillet ◽  
Jean-François Wyart ◽  
Ali Meftah ◽  
Sofiane Ait Mammar
Keyword(s):  
Magnetic Dipole ◽  
Radiative Decay ◽  
Transition Probabilities ◽  
Energy Levels ◽  
Electric Quadrupole ◽  
Decay Rates ◽  
Line Intensities ◽  
Parametric Studies ◽  
On Line ◽  
Semi Empirical

Semi-empirical transition probabilities for magnetic dipole (M1) and electric quadrupole (E2) emission lines have been derived from parametric studies of experimental energy levels in Tm3+ (Tm IV), Yb4+ (Yb V), and Er3+ (Er IV), using Cowan codes. Results are compared with those existing from ab initio calculations or from more sophisticated semi-empirical calculations. Satisfactory agreements show that simple parametric calculations can provide good predictions on line intensities, provided that experimental levels are available, allowing reliable fits of energy parameters.

Carbazolylphosphines and carbazolylphosphine oxides: facilely synthesized host materials with tunable mobilities and high triplet energy levels for blue phosphorescent OLEDs

2017 ◽  
Vol 5 (29) ◽  
pp. 7344-7351 ◽  
Author(s):  
Zifeng Zhao ◽  
Gang Yu ◽  
Qiaowen Chang ◽  
Xiaochen Liu ◽  
Yang Liu ◽  
...  
Keyword(s):  
Energy Levels ◽  
Triplet Energy ◽  
Charge Mobility ◽  
Highly Efficient ◽  
Host Materials ◽  
Blue Phosphorescent

Selectively modulating the charge mobility of host materials by the oxidation of phosphines for highly efficient blue phosphorescent OLEDs.

Promoting near-infrared emission of neodymium complexes by tuning the singlet and triplet energy levels of β-diketonates

2006 ◽  
Vol 30 (5) ◽  
pp. 791-796 ◽  
Author(s):  
Lifen Yang ◽  
Zeliang Gong ◽  
Daobo Nie ◽  
Bin Lou ◽  
Zuqiang Bian ◽  
...  
Keyword(s):  
Near Infrared ◽  
Energy Levels ◽  
Infrared Emission ◽  
Triplet Energy ◽  
Near Infrared Emission

Photo-oxidative Stability and its Correlation with Semi-empirical MO Calculations of Various Tetraazaporphyrin Derivatives in Solution

1997 ◽  
Vol 01 (02) ◽  
pp. 159-167 ◽  
Author(s):  
GüNTER SCHNURPFEIL ◽  
ABDOL KHEZER SOBBI ◽  
WOLFGANG SPILLER ◽  
HOLGER KLIESCH ◽  
DIETER WÖHRLE
Keyword(s):  
Metal Complexes ◽  
Singlet Oxygen ◽  
Oxidative Stability ◽  
Rate Constants ◽  
Energy Levels ◽  
Quantum Yields ◽  
Oxidation Reactions ◽  
Homo And Lumo ◽  
Experimental Values ◽  
Semi Empirical

The photo-oxidative stability of various annelated and substituted tetraazaporphyrin derivatives were investigated in N , N -dimethylformamide by irradiation in the presence of air. First-order rate constants were calculated. In addition, the positions of the HOMO and LUMO energy levels of the compounds were calculated using a commercially available program. A linear correlation between the experimental values of the rate constants and the theoretical values of the HOMO position exists. The method described allows one to predict the photo-oxidative stability by calculating their HOMO levels, which is very important for the use of macrocyclic metal complexes in photo-oxidation reactions in solution. From the calculated triplet energies it is considered that the macrocyclic metal complexes can convert by photoinduced energy transfer triplet oxygen to singlet oxygen. Experimentally, tetraazaporphyrin derivatives show high quantum yields of singlet oxygen formation under irradiation. No correlations of the quantum yields with the position of the HOMOs or with the rate constants of decomposition was observed.

Protonation of the Trimethylated Pyrichrominium Ion

1986 ◽  
Vol 41 (4) ◽  
pp. 661-664
Author(s):  
J. Koput ◽  
B. Marciniak ◽  
S. Paszyc
Keyword(s):  
Transfer Reaction ◽  
Energy Levels ◽  
Proton Transfer Reaction ◽  
Oscillator Strengths ◽  
Triplet States ◽  
Excited Singlet ◽  
Triplet Energy ◽  
Charge Densities ◽  
Singlet And Triplet States ◽  
Experimental Values

pKSpectroscopic manifestations of protonation of the trimethylated pyrichrominium ion studied previously experimentally [1] are investigated using a semiempirical INDO/S Cl method. Singlet and triplet energy levels of the free ion and several protonated species are calculated, and transition energies and oscillator strengths are compared with experimental spectra. Calculated charge densities on nitrogen atoms are correlated with experimental values for the ground and lowest excited singlet and triplet states. The possibility of the proton transfer reaction (phototautomerization) in the lowest excited singlet state of monoprotonated species is discussed on the basis of INDO/S Cl calculations, fluorescence and absorption spectroscopy.

Magnetic field effects on the quenching of triplet excitons in exciplex-based organic light emitting diodes

2018 ◽  
Vol 6 (21) ◽  
pp. 5721-5726 ◽  
Author(s):  
Peisen Yuan ◽  
Xianfeng Qiao ◽  
Donghang Yan ◽  
Dongge Ma
Keyword(s):  
Excited States ◽  
Light Emitting Diodes ◽  
Energy Levels ◽  
Organic Light Emitting Diodes ◽  
Magnetic Field Effects ◽  
Triplet Energy ◽  
Light Emitting ◽  
Organic Light ◽  
Triplet Excited States ◽  
Triplet Excitons

Triplet excited states in exciplex-based organic light emitting diodes (OLEDs) can be wasted by transferring their energy to the host material in a system with smaller triplet energy levels.

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