Search results for "Ionization"
showing 10 items of 1255 documents
Impurity levels and nonlinear optical properties of doped BaTiO3 from extended cluster LDA calculations
1997
The electronic structures of some transition-metal ions doping the ferroelectric oxide BaTiO3 are calculated through the density functional theory framework (LCAO-LSD ADF method) on extended clusters [XO6Ba8Ti6] embedded in a punctual charge set depicting the crystalline environment. The transition ions X are Fen+(n = 2, 3, 4, 5), Ti3+, Nb4+, and Nb5+. Some related defects like Fe(SINGLE BOND)Vo, where Vo stands for a lacunar oxygen site, are also investigated through a similar process. The positions of impurity levels insides the O2p(SINGLE BOND)Ti3d band gap are obtained from eigenvalues and related optical transition or ionization energies are calculated using excited states. This allows…
Tetranitroresorcin[4]arene: synthesis and structure of a new stereoisomer
2009
The direct reaction between 2-nitroresorcinol and acetaldehyde in alkaline medium yields tetranitro-C1-resorcin[4]arene in a moderate 8.2% overall yield which was characterized by single crystal X-ray crystallography, 1H NMR spectroscopy and electrospray ionization mass spectrometry (ESI-MS). In solution and in the solid state, the product adopts a unique, thermally stable and unprecedented rcct-boat conformation.
[Ag67(SPhMe2)32(PPh3)8]3+: Synthesis, Total Structure, and Optical Properties of a Large Box-Shaped Silver Nanocluster
2016
Engineering the surface ligands of metal nanoparticles is critical in designing unique arrangements of metal atoms. Here, we report the synthesis and total structure determination of a large box-shaped Ag67 nanocluster (NC) protected by a mixed shell of thiolate (2,4-dimethylbenzenethiolate, SPhMe2) and phosphine (triphenylphosphine, PPh3) ligands. Single crystal X-ray diffraction (SCXRD) and electrospray ionization mass spectrometry (ESI-MS) revealed the cluster formula to be [Ag67(SPhMe2)32(PPh3)8]3+. The crystal structure shows an Ag23 metal core covered by a layer of Ag44S32P8 arranged in the shape of a box. The Ag23 core was formed through an unprecedented centered cuboctahedron, i.e.,…
From Hexaphenylbenzene to 1,2,3,4,5,6-Hexacyclohexylcyclohexane
2020
The hydrogenation of hexaphenylbenzene was studied, affording novel partially hydrogenated hexacyclohexylbenzene (HCB) as well as fully hydrogenated 1,2,3,4,5,6-hexacyclohexylcyclohexane (HCC) as an unprecedented “oligocyclohexyl” molecule. The reaction process was analyzed by mass spectrometry with atmospheric pressure chemical ionization and high-performance liquid chromatography. From a crude product mixture, two different crystals with flake- and block-shapes could be grown and analyzed by X-ray crystallography, revealing their structures as HCB and HCC. While a geared arrangement of cyclohexyl substitutes was found in HCB, two isomeric structures were identified in HCC crystal with cha…
Theoretical Determination of the Singlet → Singlet and Singlet → Triplet Electronic Spectra, Lowest Ionization Potentials, and Electron Affinity of C…
2003
The singlet → singlet and singlet → triplet electronic spectra of cycloocta-1,3,5,7-tetraene are studied using multiconfigurational second-order perturbation theory (CASPT2) and extended atomic natural orbitals (ANOs) basis sets. The observed dipole-allowed features at 4.43, 6.02, and 6.42 eV and the spin-forbidden singlet → triplet bands with maxima at 3.05, 4.05, and 4.84 eV (Frueholz, R. P.; Kuppermann, A. J. Chem. Phys. 1978, 69, 3614) are assigned as the transitions 1 1 A 1 → 1 1 A 2 , 1 1 A 1 → 2 1 B 2 (3p z ), 1 1 A 1 → 3 1 E, and 1 1 A 1 - 1 3 A 2 , 1 1 A 1 → 1 3 E, 1 1 A 1 → 1 3 B 1 , respectively. The lowest (3s) Rydberg singlet and triplet states are placed at 5.58 (2 1 A 1 ) and…
Two Remarkably Luminous Galaxy Candidates at z ≈ 10-12 Revealed by JWST
2022
The first few 100 Myr at z > 10 mark the last major uncharted epoch in the history of the universe, where only a single galaxy (GN-z11 at z ≈ 11) is currently spectroscopically confirmed. Here we present a search for luminous z > 10 galaxies with JWST/NIRCam photometry spanning ≈1–5 μm and covering 49 arcmin2 from the public JWST Early Release Science programs (CEERS and GLASS). Our most secure candidates are two MUV ≈ −21 systems: GLASS-z12 and GLASS-z10. These galaxies display abrupt ≳1.8 mag breaks in their spectral energy distributions (SEDs), consistent with complete absorption of flux bluewards of Lyα that is redshifted to =+z12.40.3 0.1and=+z10.40.5 0.4. Lower redshift interlopers su…
Gas cell studies of thorium using filament dispensers at IGISOL
2020
Abstract Filament-based dispensers of thorium have been investigated at the IGISOL facility, Jyvaskyla, for potential use as a thorium ion source for future collinear laser spectroscopy experiments. Several different filaments were manufactured in the Institute of Atomic and Subatomic Physics of TU Wien, with 232Th and 229Th prepared on tantalum substrates either by drying thorium nitrate solution or via molecular plating, while adding a layer of zirconium for oxide reduction. The filaments were characterized in a helium-filled gas cell by performing selective and efficient in-gas-cell resonance laser ionization and by analyzing the resulting ion beams by mass spectrometry. Additionally, th…
Ab initio determination of the ionization potentials of DNA and RNA nucleobases
2006
Quantum chemical high level ab initio coupled-cluster and multiconfigurational perturbation methods have been used to compute vertical and adiabatic ionization potentials of the five canonical DNA and RNA nucleobases: uracil, thymine, cytosine, adenine, and guanine. Several states of their cations have been also calculated. The present results represent a systematic compendium of these magnitudes, establishing theoretical reference values at a level not reported before, calibrating computational strategies, and guiding the assignment of the features in the experimental photoelectron spectra. Daniel.Roca@uv.es Mercedes.Rubio@uv.es Manuela.Merchan@uv.es Luis.Serrano@uv.es
Vibrio gallaecicus sp. nov. isolated from cultured clams in north-western Spain.
2009
Abstract A group of three motile facultative anaerobic marine bacteria were isolated from cultured Manila clams (Ruditapes philippinarum) in Galicia, north-western Spain. The strains were characterized phenotypically and genotypically. Phylogenetic analysis of the 16S rRNA gene and four housekeeping genes, RNA polymerase α-chain (rpoA), RecA protein (recA), the α-subunit of bacterial ATP synthase (atpA) and the uridine monophosphate (UMP) kinase (pyrH), indicated that these strains were closely related to the Vibrio splendidus clade. The amplified fragment length polymorphism (AFLP) fingerprints, DNA–DNA hybridizations and phylogenies of the housekeeping and 16S rRNA gene sequences showed t…
Description of Tropicibacter mediterraneus sp. nov. and Tropicibacter litoreus sp. nov.
2013
Four strains (M15∅_3, M17(T), M49 and R37(T)) were isolated from Mediterranean seawater at Malvarrosa beach, Valencia, Spain. Together with an older preserved isolate (strain 2OM6) from cultured oysters at Vinaroz, Castellón, Spain, the strains were thoroughly characterized in a polyphasic study and were placed phylogenetically within the Roseobacter clade in the family Rhodobacteraceae. Highest 16S rRNA sequence similarities of the five strains to the types of any established species corresponded to Tropicibacter multivorans (95.8-96.4%), Phaeobacter inhibens (95.9-96.3%) and Phaeobacter gallaeciensis (95.9-96.2%). On the other hand, whole genome (ANI) and protein fingerprinting (MALDI-TOF…