Search results for "LUMO"
showing 10 items of 164 documents
Synthesis, crystal structure, optical, thermal and magnetic studies of a new organic-inorganic hybrid based on tetrachloroferrate (III)
2021
Abstract A new organic metal halide hybrid, benzyltrimethylammonium tetrachloroferrate (III), 1, ((BzMe3N)FeCl4) was synthesized by slow evaporation. The single crystal X-ray diffraction reveals that 1, crystallizes in the P-1 triclinic space group with the parameters a = 7.158 (5), b = 8.814 (8), c = 12.922 (4) A, α = 82.44 (5), β = 86.14 (4), γ = 87.13 (7)°, V = 805.7 (10) A3 and Z = 2. The structure packing exhibits a cationic and anionic layers alternation linked by means of C─H⋯Cl hydrogen interactions. The Hirshfeld surface and the lattice energy of 1 were calculated. The material purity was verified using X-ray powder diffraction and Rietveld refinements. The TG-DTA a…
Anionic Cyclometalated Iridium(III) Complexes with a Bis-Tetrazolate Ancillary Ligand for Light-Emitting Electrochemical Cells
2017
none 10 si A series of monoanionic Ir(III) complexes (2-4) of general formula [Ir(C^N)2(b-trz)](TBA) are presented, where C^N indicates three different cyclometallating ligands (Hppy = 2-phenylpyridine; Hdfppy = 2-(2,4-difluoro-phenyl)pyridine; Hpqu = 2-methyl-3-phenylquinoxaline), b-trz is a bis-tetrazolate anionic N^N chelator (H2b-trz = di(1H-tetrazol-5-yl)methane), and TBA = tetrabutylammonium. 2-4 are prepared in good yields by means of the reaction of the suitable b-trz bidentate ligand with the desired iridium(III) precursor. The chelating nature of the ancillary ligand, thanks to an optimized structure and geometry, improves the stability of the complexes, which have been fully char…
Resonance Raman Studies of Bis(terpyridine)ruthenium(II) Amino Acid Esters and Diesters
2009
Resonance Raman (rR) spectroscopy in combination with DFT calculations was used to elucidate the nature of the 1metal-to-ligand charge-transfer states (1MLCT) of ester derivatives of homo- and heteroleptic bis(terpyridine)ruthenium(II) complexes [RuII(tpy–COOC2H5)(tpy–R)](PF6)2 with R = NH2 (1a), R = COOC2H5 (1b) and R = NHCOCH3 (1c). The rR spectra provide evidence that the 1MLCT states of 1b and 1c are well described by the expected 1[(“t2g”)5{π*(tpy–COOC2H5)}1] electron configuration, while the 1MLCT state of the donor/acceptor-substituted complex 1a also involves the amine-substituted terpyridine ligand. The excited state of 1a can be described by a 1[{dyz/π(tpy–NH2)}1{π*(tpy–COOC2H5)}1…
The Development of Motivation and Amotivation to Study and Work across Age-Graded Transitions in Adolescence and Young Adulthood
2019
People’s motivation to engage in studying and working is an important precursor of participation and attainment. However, little is known about how motivation and the lack of motivation develops normatively across adolescence and young adulthood. Furthermore, there is no comparison of motivation and amotivation development across sequential age-graded transitions such as the mid-schooling transition in adolescence and the school-to-work transition in young adulthood. The current study explored trajectories of motivation and amotivation development in Finland, using piecewise growth curve modelling to analyze five waves of data (age 15–22 years) from a sample of 878 youth (52% male). Indicat…
Azole-containing cationic bis-cyclometallated iridium(iii) isocyanide complexes: a theoretical insight into the emission energy and emission efficien…
2019
Using a density functional theory approach, we explore the emission properties of a family of bis-cyclometallated cationic iridium(iii) complexes of general formula [Ir(C^N)2(CN-tert-Bu)2]+ that have tert-butyl isocyanides as neutral auxiliary ligands. Taking the [Ir(ppy)2(CN-tert-Bu)2]+ complex (Hppy = 2-phenylpyridine) as a reference, the effect of replacing the pyridine ring in the cyclometallating ppy ligand by a five-membered azole ring has been examined. To this end, two series of complexes differing by the nature of the atom (either nitrogen or carbon) linking the azole to the phenyl ring of the cyclometallating ligand have been designed. Each series is composed of three molecules ha…
Porphyrin Antenna-Enriched BODIPY–Thiophene Copolymer for Efficient Solar Cells
2018
International audience; Low bandgap A−π–D copolymer, P(BdP-DEHT), consisting of alternating BOronDIPYrromethene (BODIPY) and thiophene units bridged by ethynyl linkers, and its porphyrin-enriched analogue, P(BdP/Por-DEHT), were prepared, and their optical and electrochemical properties were studied. P(BdP-DEHT) exhibits strong absorption in the 500–800 nm range with an optical bandgap of 1.74 eV. On the basis of cyclic voltammetry, the highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) energy levels are evaluated to be −5.40 and −3.66 eV, respectively. After the anchoring of zinc(II) porphyrin on the BODIPY unit, P(BdP/Por-DEHT) displays broadened absor…
Spiral graphone and one sided fluorographene nano-ribbons
2013
The instability of a free-standing one sided hydrogenated/fluorinated graphene nano-ribbon, i.e. graphone/fluorographene, is studied using ab-initio, semiempirical and large scale molecular dynamics simulations. Free standing semi-infinite arm-chair like hydrogenated/fluorinated graphene (AC-GO/AC-GF) and boat like hydrogenated/fluorinated graphene (B-GO/B-GF) (nano-ribbons which are periodic along the zig-zag direction) are unstable and spontaneously transform into spiral structures. We find that rolled, spiral B-GO and B-GF are energetically more favorable than spiral AC-GO and AC-GF which is opposite to the double sided flat hydrogenated/fluorinated graphene, i.e. graphane/fluorographene…
Frequency-Downconversion Stability of PMMA Coatings in Hybrid White Light-Emitting Diodes
2015
We report on the properties of a poly(methyl methacrylate)-based coating used as a host for an organic dye in hybrid white light-emitting diodes. The device is composed by a pump source, which is a standard inorganic GaN/InGaN blue light-emitting diode (LED) emitting at around 450 nm, and a spin-coated conversion layer making use of Lumogen® F Yellow 083. Under prolonged irradiation, the coating exhibits significant bleaching, thus degrading the color rendering performance of the LED. We present experimental results that confirm that the local temperature rise of the operating diode does not affect the conversion layer. It is also proven that, during the test, the photostability of the orga…
Influence of hole transport material ionization energy on the performance of perovskite solar cells
2019
Halide perovskites have shown excellent photophysical properties for solar cell applications which led to a rapid increase of the device efficiency. Understanding the charge carrier dynamics within the active perovskite absorber and at its interfaces will be key to further progress in their development. Here we present a series of fully evaporated devices employing hole transport materials with different ionization energies. The open circuit voltage of the devices, along with their ideality factors, confirm that the former is mainly determined by the bulk and surface recombination in the perovskite, rather than by the energetic offset between the valence band of the perovskite and the highe…
Formation of an intermolecular charge-transfer compound in UHV codeposited tetramethoxypyrene and tetracyanoquinodimethane
2010
Ultrahigh vacuum (UHV)-deposited films of the mixed phase of tetramethoxypyrene and tetracyanoquinodimethane $({\text{TMP}}_{1}{\text{-TCNQ}}_{1})$ on gold have been studied using ultraviolet photoelectron spectroscopy (UPS), x-ray diffraction (XRD), infrared (IR) spectroscopy, and scanning tunneling spectroscopy (STS). The formation of an intermolecular charge-transfer (CT) compound is evident from the appearance of new reflexes in XRD (${d}_{1}=0.894\text{ }\text{nm}$ and ${d}_{2}=0.677\text{ }\text{nm}$). A softening of the CN stretching vibration (redshift by $7\text{ }{\text{cm}}^{\ensuremath{-}1}$) of TCNQ is visible in the IR spectra, being indicative of a CT on the order of $0.3e$ f…