Charge transfer excitations play a prominent role in the fields of molecular electronics and light harvesting. At same time they have developed reputation for being hard to predict with time-dependent density functional theory, which is otherwise predominant method calculating structure excitations. Recently, it has been demonstrated that range-separated hybrid functionals, particular an “optimally tuned” range separation parameter, describe charge-transfer reliably different molecules. Many...

The ability of quantum simulations to predict the electronic structure at donor/acceptor interfaces and correlate it with efficiency organic solar cells remains a major challenge. need describe increased accuracy electron‐electron electron‐hole interactions, while better accounting for disorder environmental screening in realistic interfaces, requires significant progress improve both computational available simulation methods. In present study, results different ab initio techniques are...

In this work we report the preparation of a new blue-emitting material based on templated synthesis mesoporous silica (MCM-41) using micellar solutions newly synthesized monocationic metallosurfactant complex bis[1-benzyl-4-(2,4-difluorophenyl)-1H-1,2,3-triazole](4,4′-diheptadecyl-2,2′-bipyridine)–iridium(III) chloride in hexadecyl-trimethyl-ammonium bromide (CTAB). Under ambient conditions, significant increases excited state lifetime and quantum yield values (up to 45%), were obtained for...

The description of charge transfer excitations has long been a challenge to time dependent density functional theory. recently developed concept "optimally tuned range separated hybrid (OT-RSH) functionals" proven describe accurately in many cases. However, describing solvated or embedded systems is yet challenge. This not only computational but also conceptual, because the tuning requires identifying specific orbital, typically highest occupied one molecule under study. For molecules, this...

The photophysical properties of films alkyl-substituted polythiophenes are governed by a subtle interplay between intra- and interchain electronic couplings. intramolecular properties, however, still not entirely clear because possess strong tendency to form π-stacked aggregate structures with appreciable Here we employ low-temperature single-molecule photoluminescence spectroscopy on isolated regioregular poly(3-hexylthiophene), P3HT, chains different, but well-defined molecular weights...

Aiming at the design of new luminescent host-guest materials with minimized aggregation effects, two classes sol-gel derived mesoporous were explored as hosts for Rhodamine 6G (Rh6G) dye: The first consists pure (SiO2) and phenyl-modified silica (Ph0.17SiO1.915) xerogels, prepared via reaction using an ionic liquid catalytic agent. second sodium aluminosilicate glasses Si to Al ratio in range 6 ≤ Si/Al 9. Characterization through high resolution solid state NMR proved successful obtention...

Methylene blue [3,7-Bis(di-methylamino) phenothiazin-5-ium chloride] is a phenothiazine dye with applications as sensitizer for photodynamic therapy, photoantimicrobials, and dye-sensitized solar cells. Time-dependent density functional theory (TDDFT), based on (semi)local global hybrid exchange-correlation functionals, fails to correctly describe its spectral features due known limitations describing optical excitations of π-conjugated systems. Here, we use TDDFT non-empirical optimally...

Methylammonium lead iodide (MAPbI3) is a very promising semiconducting material for photovoltaic applications. Despite extensive research and tremendous progress, basic charge transport properties are still being debated. Combining first-principles calculations macroscopic local measurements, we have investigated the structural, optical, thermal, electrical (ac/dc) of MAPbI3 hot-pressed pellets through tetragonal-to-cubic phase transition. Thermal analysis X-ray diffraction experiments...

A luminescent inorganic–organic hybrid material was synthesized by covalent immobilization of a europium bipyridine carboxylate complex on the inner pore walls mesoporous silica host MCM-41 using grafting method. Guest–host binding achieved through double functionalization surface with organosilane reagents (trimethylsilyl, TMS, and aminopropyltriethoxysilane, APTES) followed reaction active amino sites APTES residue ligand 2,2′-bipyridyl-6,6′-dicarboxylic acid. Addition EuCl3 solution...

Two-dimensional Ruddlesden-Popper (RP) perovskites are emerging materials offering great synthetic versatility and remarkable features due to the tunability of their crystal structure. We present a novel strategy provide magnetism in 2D RP perovskite using histidine molecules as spacer, which could induce charge rebalancing at interface inorganic layer. observe that amide imidazole groups close Pb ions. The interaction with indicates this functional group, possibly assisted by carboxyl...

Novel periodic mesoporous organosilicas (PMOs) containing 1,4,5,8-Naphthalenediimide (NDI) chromophores as an integral part of the pore walls were synthesized in acidic conditions, presence inorganic tetraethyl orthosilicate, using triblock copolymer surfactant Pluronic P-123 a template. The NDI precursor, bridged silsesquioxane N,N′-bis(3-triethoxysilylpropyl)-1,4,5,8-naphthalenediimide, was by reaction 1,4,5,8-naphthalenetetracarboxylic dianhydride with excess 3-aminopropyltriethoxysilane....

This work presents the design, preparation, and characterization of a very efficient solid state luminescent material based on cationic bis-cyclometalated Ir(III) complex [Ir(dfptrBn)2(dmbpy)]+ (dfptrBn = 1-benzyl-4-(2,4-difluorophenyl)-1H-1,2,3-triazole; dmbpy 4,4′-dimethyl-2,2′-bipyridine) encapsulated in sodium aluminosilicate mesoporous sol–gel glasses via ion exchange process. The optical properties were fully characterized solution host. employed approach resulted irreversible...

We use real-time density functional theory on a real-space grid to calculate electronic excitations of bacteriochlorophyll chromophores the light-harvesting complex 2 (LH2). Comparison with Gaussian basis set calculations allows us assess numerical trust range for computing electron dynamics in coupled both types techniques. Tuned range-separated hybrid one as well two ones are used reference against which we compare results from adiabatic time-dependent local approximation (TDLDA). The...

Green-chemistry approach to obtain a hybrid salt – MEFAS promising candidate treat malaria.

Naphthalenetetracarboxylic diimides (NDIs) are efficient electron acceptors due to their high affinity. They applied in heterogeneous catalysis and organic electronics. In this work, we report, for the first time, synthesis of N,N′-bis[3-(triethoxysilyl)propyl]-1,4,5,8-naphthalenediimide (NDI-silane) as a molecular crystal obtained from recrystallization petroleum ether. The compound is stable air conditions chloroform solution. Its structure was determined by single-crystal X-ray...

The description of electronic properties low bandgap molecular system is often performed by using density functional theory (DFT) and time dependent (TD) DFT calculations with the optimally tuned range-separated hybrid (OT-RSH) functional, as it contains necessary ingredients to reliably predict charge transfer excitations. However, range separating parameter (ω) system-dependent its optimization, including chemical environment, intricate. Refaely-Abramson et al. demonstrated that gap...

The structural properties of insulating α-NaYF4 (cubic) nanoparticles with size ranging within 4–25 nm were investigated by high-resolution 23Na and 19F solid-state nuclear magnetic resonance (NMR) spectroscopy under magic angle spinning (MAS) single-pulse (SP-MAS), spin-echo (SE-MAS), inversion recovery, 3Q-MAS experiments. SP-MAS spectra show a broad peak around −18 ppm shoulder −9 ppm, which becomes more prominent for the smallest nanoparticles. nuclei resonating demonstrate longitudinal...