scholarly journals CAN WE PREDICT QUANTUM YIELDS USING EXCITED STATE DENSITY FUNCTIONAL THEORY FOR NEW FAMILIES OF FLUORESCENT DYES?

2016 ◽  
Author(s):  
Zhou Lin ◽  
Troy Van Voorhis ◽  
James Shepherd ◽  
Alexander Kohn
Keyword(s):  
Density Functional Theory ◽  
Excited State ◽  
Density Functional ◽  
Fluorescent Dyes ◽  
State Density ◽  
Quantum Yields ◽  
Functional Theory

scholarly journals pH-Responsive N^C-Cyclometalated Iridium(III) Complexes: Synthesis, Photophysical Properties, Computational Results, and Bioimaging Application

Molecules ◽  
2021 ◽  
Vol 27 (1) ◽  
pp. 232
Author(s):  
Anastasia Solomatina ◽  
Daria Kozina ◽  
Vitaly Porsev ◽  
Sergey Tunik
Keyword(s):  
Density Functional Theory ◽  
Excited State ◽  
Density Functional ◽  
Photophysical Properties ◽  
Picolinic Acid ◽  
State Density ◽  
Quantum Yields ◽  
Iridium Complexes ◽  
Functional Theory ◽  
Phosphorescence Lifetime

Herein we report four [Ir(N^C)2(L^L)]n+, n = 0,1 complexes (1–4) containing cyclometallated N^C ligand (N^CH = 1-phenyl-2-(4-(pyridin-2-yl)phenyl)-1H-phenanthro[9,10-d]imidazole) and various bidentate L^L ligands (picolinic acid (1), 2,2′-bipyridine (2), [2,2′-bipyridine]-4,4′-dicarboxylic acid (3), and sodium 4,4′,4″,4‴-(1,2-phenylenebis(phosphanetriyl))tetrabenzenesulfonate (4). The N^CH ligand precursor and iridium complexes 1–4 were synthesized in good yield and characterized using chemical analysis, ESI mass spectrometry, and NMR spectroscopy. The solid-state structure of 2 was also determined by XRD analysis. The complexes display moderate to strong phosphorescence in the 550–670 nm range with the quantum yields up to 30% and lifetimes of the excited state up to 60 µs in deoxygenated solution. Emission properties of 1–4 and N^CH are strongly pH-dependent to give considerable variations in excitation and emission profiles accompanied by changes in emission efficiency and dynamics of the excited state. Density functional theory (DFT) and time-dependent density functional theory (TD DFT) calculations made it possible to assign the nature of emissive excited states in both deprotonated and protonated forms of these molecules. The complexes 3 and 4 internalize into living CHO-K1 cells, localize in cytoplasmic vesicles, primarily in lysosomes and acidified endosomes, and demonstrate relatively low toxicity, showing more than 80% cells viability up to the concentration of 10 µM after 24 h incubation. Phosphorescence lifetime imaging microscopy (PLIM) experiments in these cells display lifetime distribution, the conversion of which into pH values using calibration curves gives the magnitudes of this parameter compatible with the physiologically relevant interval of the cell compartments pH.

scholarly journals Excited-state density functional theory

2012 ◽  
Vol 388 (1) ◽  
pp. 012011 ◽  
Author(s):  
Manoj K Harbola ◽  
M Hemanadhan ◽  
Md Shamim ◽  
P Samal
Keyword(s):  
Density Functional Theory ◽  
Excited State ◽  
Density Functional ◽  
State Density ◽  
Functional Theory

scholarly journals Coordinate Scaling in Time-Independent Excited-State Density Functional Theory for Coulomb Systems

Computation ◽  
2019 ◽  
Vol 7 (4) ◽  
pp. 59
Author(s):  
Ágnes Nagy
Keyword(s):  
Density Functional Theory ◽  
Excited State ◽  
Excited States ◽  
Density Functional ◽  
Coulomb Systems ◽  
State Theory ◽  
State Density ◽  
Functional Theory ◽  
Exchange Correlation ◽  
Coordinate Scaling

A time-independent density functional theory for excited states of Coulomb systems has recently been proposed in a series of papers. It has been revealed that the Coulomb density determines not only its Hamiltonian, but the degree of excitation as well. A universal functional valid for any excited state has been constructed. The excited-state Kohn–Sham equations bear resemblance to those of the ground-state theory. In this paper, it is studied how the excited-state functionals behave under coordinate scaling. A few relations for the scaled exchange, correlation, exchange-correlation, and kinetic functionals are presented. These relations are expected to be advantageous for designing approximate functionals.

Rydberg energies using excited state density functional theory

2008 ◽  
Vol 129 (12) ◽  
pp. 124112 ◽  
Author(s):  
Chiao-Lun Cheng ◽  
Qin Wu ◽  
Troy Van Voorhis
Keyword(s):  
Density Functional Theory ◽  
Excited State ◽  
Density Functional ◽  
State Density ◽  
Functional Theory
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