Search results for "State."
showing 10 items of 8943 documents
Revisiting the Nonadiabatic Process in 1,2-Dioxetane.
2015
Determining the ground and excited-state decomposition mechanisms of 1,2-dioxetane is essential to understand the chemiluminescence and bioluminescence phenomena. Several experimental and theoretical studies has been performed in the past without reaching a converged description. The reason is in part associated with the complex nonadiabatic process taking place along the reaction. The present study is an extension of a previous work (De Vico, L.; Liu, Y.-J.; Krogh, J. W.; Lindh, R. J. Phys. Chem. A 2007, 111, 8013-8019) in which a two-step mechanism was established for the chemiluminescence involving asynchronous O-O' and C-C' bond dissociations. New high-level multistate multi configurati…
Semi-Empirical Calculations of Hole Polarons in MgO and KNbO3 Crystals
1998
The semi-empirical quantum chemical INDO method has been used for cluster and large unit cell calculations of hole polarons bound to a cation vacancy in highly ionic MgO and partly covalent perovskite KNbO 3 . In both cases a hole is well localized on an oxygen atom displaced towards the vacancy. The calculated optical and thermal ionization energies for V - and V 0 centers are in excellent agreement with experimental data for MgO. In KNbO 3 we predict the existence of one-site and two-site (molecular) polarons with close absorption energies (1 e V). The relevant experimental data are discussed.
Analysis of the morphology and composition of tooth apices apicectomized using three different ablation techniques.
2011
Objectives: To investigate apicectomies performed using burs, a CO2 laser or an Er:YAG laser and to evaluate the following aspects: morphology of apicectomized surfaces, presence of failures at the dentin/obturation material interface (marginal fit) of the apical portions of the root canals, and the proportions of chemical elements in the apicectomized surfaces. Study design: Twenty-four teeth were divided into three groups of eight and each group underwent apicectomy by one of three different ablation techniques: bur, CO2 laser or Er:YAG laser. The morphology of the apicectomized surfaces was then analyzed using scanning electron microscopy and their chemical composition was analyzed by en…
Not So Much Societal: The Catholic Church in Poland as a Veto Player
2021
George Tsebelis distinguished two forms of veto players’ actions: institutional and partisan. In a democracy, the Church is not able to play either role because it is not an element of the state’s institutional structure. This was the source for Simon Fink’s proposal to look at the Church as a societal veto player (VP). The case of Poland shows, however, that such an approach becomes inadequate in numerous situations. The Church’s influence on political parties, and particularly the state’s institutions, may be exerted outside society. Performed on the basis of the existing literature and political debates conducted since 1989, the analysis of the social and political reality of Poland all…
Progetti di lessicografia onomastica dell’Atlante Linguistico della Sicilia
2022
L’Atlante Linguistico della Sicilia ha adottato, già una decina di anni fa, lo strumento del dizionario-atlante. Quando si è cominciato ad indagare il ricco universo onomastico, se ne è valutata la spendibilità anche su tre diversi corpora orali: uno relativo alle forme popolari del patrimonio toponomastico (DAToS, Dizionario-atlante toponomastico della Sicilia), uno riguardante l’inventario plurale dei soprannomi etnici (DASES, Dizionario-atlante dei soprannomi etnici in Sicilia), l’ultimo afferente al patrimonio antroponomastico popolare, individuale e familiare (DASS, Dizionario-atlante dei soprannomi di/in Sicilia). Il contributo fornisce lo stato dell’arte dei tre progetti e ne descriv…
Mechanochemical Synthesis, Photophysical Properties, and X-ray Structures of N-Heteroacenes
2016
The described mechanochemical methodology is an example of a proof-of-concept in which solution-based tedious, poor yielding, and difficult syntheses of pyrazaacenes are achieved under solvent-free ball-milling conditions; the method is easy, high yielding, time-efficient, and environmentally benign. The synthesized compounds also include pyrazaacenes (N-heteroacenes) that are octacene analogues containing pyrene building blocks. The compounds were sparingly soluble in common solvents, and column chromatographic purifications could be avoided after the solvent-free syntheses. The UV/Vis absorption spectra of the pyrazaacenes show intense absorption bands in the near-IR region. The single-cr…
Rotational spectra and hyperfine structure of isotopic species of deuterated cyanoacetylene, DC3N
2008
Abstract Cyanoacetylene enriched in deuterium was used to record pure rotational transitions of DC 3 N and its rare 13 C and 15 N isotopic species by employing Fourier transform microwave (FTMW) spectroscopy on a supersonic-jet expansion at centimeter wavelengths (8.2–25.4 GHz) and by using long-path absorption spectroscopy at millimeter and submillimeter wavelengths (82–900 GHz). In addition, submillimeter wave measurements (304–897 GHz) have been performed for DC 3 N in its v 7 = 1 lowest excited vibrational state. Hyperfine structure caused by the 14 N and D nuclei has been resolved in the FTMW spectra. Quantum-chemical calculations have been performed on the hyperfine structure paramete…
Vibrational analysis of Ni(II)- and Cu(II)-octamethylchlorin by polarized resonance Raman and Fourier transform infrared spectroscopy
2001
We measured the polarized resonance Raman spectra of Cu(II)-2,2,7,8,12,13,17,18-octamethylchlorin in CS2 at various excitation wavenumbers in a spectral region covering the Qy, Qx and Bx optical absorption bands. Additionally, we measured the FTIR-Raman spectrum of the highly overcrowded spectral region between 1300 and 1450 cm−1. The spectral decomposition was carried out by a self-consistent global fit to all spectra obtained. The thus identified Raman and IR lines were assigned by comparison with the resonance Raman spectra of Cu(II)-octaethylporphyrin, by utilizing their depolarization ratio dispersions and by a normal mode analysis. The latter was based on a modified transferable molec…
Electronic structure of p-type ultraviolet-transparent conducting CuScO2 films
2008
Abstract We investigate the electronic structure of CuScO 2 thin films grown on sapphire and mica substrates by pulsed laser deposition. X-ray diffraction and microanalysis confirm that the films have the expected delafossite crystal structure and stoichiometric proportions. The electronic structure is investigated by means of X-ray and ultraviolet photoelectron spectroscopy. Electronic states in the range 0–1350 eV are identified, making reference to theoretical density-of-states calculations up to 80 eV. Photoelectron spectra near the Fermi energy confirm the p-character of the films. Optical absorption spectroscopy shows that the films are transparent up to 3.7 eV and exhibit an intense …
Photophysical behavior of 3-methylquinoline and 3-bromoquinoline
1992
Abstract The phosphorescence emission and excitation spectra and their polarizations have been studied for 3-methylquinoline and 3-bromoquinoline in methylcyclohexane and ethanol glasses at 77 K. From the results obtained in 3-methylquinoline (τp = 1.30 s in ethanol, τp = 1.05 s in methylcyclohexane and the out-of-plane polarization) it is concluded that the emission originates from a triplet state of 3ππ∗ character. In 3-bromoquinoline, the phosphorescence lifetimes (ca. 8 ms in a non-polar solvent and 15 ms in a polar solvent) and the negative degree of polarization indicate an emitting state of ππ∗ character that is strongly coupled to a higher-lying triplet state of the nπ∗ type. The mo…