Cover Picture: Carbonyldinitrosyltris(fluorosulfato)tungstate(II) and -Molybdate(II) Anions: Synthesis, Spectroscopy, and Density Functional Theory Calculations (Chem. Asian J. 5/2007)
نویسندگان
چکیده
منابع مشابه
Properties of iron sulfide, hydrosulfide, and mixed sulfide/hydrosulfide cluster anions through photoelectron spectroscopy and density functional theory calculations.
A new magnetic-bottle time-of-flight photoelectron spectroscopy (PES) apparatus is constructed in our laboratory. The PES spectra of iron sulfide, hydrosulfide, and mixed sulfide/hydrosulfide [FeSm(SH)n-; m, n = 0-3, 0 < (m + n) ≤ 3] cluster anions, obtained at 2.331 eV (532 nm) and 3.492 eV (355 nm) photon energies, are reported. The electronic structure and bonding properties of these cluster...
متن کاملPhotoelectron spectroscopy and density functional theory studies on the uridine homodimer radical anions.
We report the photoelectron spectrum (PES) of the homogeneous dimer anion radical of uridine, (rU)(2)(●-). It features a broad band consisting of an onset of ∼1.2 eV and a maximum at the electron binding energy (EBE) ranging from 2.0 to 2.5 eV. Calculations performed at the B3LYP∕6-31++G∗∗ level of theory suggest that the PES is dominated by dimeric radical anions in which one uridine nucleosid...
متن کاملCommunication: Avoiding unbound anions in density functional calculations.
Converged approximate density functional calculations usually do not bind anions due to large self-interaction error. But Hartree-Fock (HF) calculations have no such problem, producing negative HOMO energies. Thus, electron affinities can be calculated from density functional total energy differences using approximations such as PBE and B3LYP, evaluated on HF densities (for both anion and neutr...
متن کاملCapacitance spectroscopy and density functional theory.
The redox capacitance and its associated quantum component arising from the charging of molecular levels from coupled metallic states are resolvable and quantified experimentally by capacitance spectroscopy (CS). Herein we relate both this N-electron system capacitance directly to conceptual chemistry density functional theory (DFT) and the charging magnitude and associated quantum capacitive t...
متن کاملThe Vibrational Spectra of Bactericide molecules: Terahertz Spectroscopy and Density Functional Theory Calculations
In the room temperature and nitrogen conditions, we presented well-resolved absorption spectra and indexes of refraction of bactericide molecules in the far infrared radiation (FIR) spectral region recorded by terahertz time-domain spectroscopy (THz-TDS). As illustrative examples we discussed the absorption spectra of captan and folpet in THz region. The absorption coefficient and index of refr...
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ژورنال
عنوان ژورنال: Chemistry – An Asian Journal
سال: 2007
ISSN: 1861-4728,1861-471X
DOI: 10.1002/asia.200790009