Search results for "Electronic transition"
showing 10 items of 61 documents
Structure-dynamics-function relationships in Asian elephant (Elephas maximus) myoglobin. An optical spectroscopy and flash photolysis study on functi…
1993
In this work we report the thermal behavior (10–300 K) of the Soret band lineshape of deoxy and carbonmonoxy derivatives of Asian elephant (Elephas maximus) and horse myoglobins together with their carbon monoxide recombination kinetics after flash photolysis; the results are compared to analogous data relative to sperm whale myoglobin. The Soret band profile is modeled as a Voigt function that accounts for the coupling with high and low frequency vibrational modes, while inhomogeneous broadening is taken into account with suitable distributions of purely electronic transition frequencies. This analysis makes it possible to isolate the various contributions to the overall lineshape that; in…
Isotope Shifts of Radium Monofluoride Molecules
2021
Isotope shifts of $^{223-226,228}$Ra$^{19}$F were measured for different vibrational levels in the electronic transition $A^{2}{}{\Pi}_{1/2}\leftarrow X^{2}{}{\Sigma}^{+}$. The observed isotope shifts demonstrate the particularly high sensitivity of radium monofluoride to nuclear size effects, offering a stringent test of models describing the electronic density within the radium nucleus. Ab initio quantum chemical calculations are in excellent agreement with experimental observations. These results highlight some of the unique opportunities that short-lived molecules could offer in nuclear structure and in fundamental symmetry studies.
Photokinetic examination of (Z,E,E)-4,4′-distyrylazobenzene
1995
Abstract 4,4′-Distyrylazobenzenes demonstrate a photokinetic equilibrium and a superimposed thermal backward reaction in which the absorption coefficient of one of the partners in the equilibrium is principally unknown. Using the dependence of the photostationary state on the irradiation intensity, the photochemical quantum yields ϕ 1 A and ϕ 2 B were determined, as well as the thermal rate constant k , as a function of the irradiation and observation wavelengths. Experimental difficulties and the wavelength dependence of ϕ 1 A and ϕ 2 B are discussed.
Hybrid Molecular Materials Based upon Organic π-Electron Donors and Inorganic Metal Complexes. Conducting Salts of Bis(ethylenediseleno)tetrathiafulv…
2002
Abstract The synthesis, structure and physical characterization of three new radical salts formed by the organic donor bis(ethylenediseleno)tetrathiafulvalene (BEDS-TTF or BEST) and the paramagnetic hexacyanoferrate(III) anion [Fe(CN)6]3− or the photochromic nitroprusside anion [Fe(CN)5NO]2− are reported: (BEST)4[Fe(CN)6] (1), (BEST)3[Fe(CN)6]2·H2O (2) and (BEST)2[Fe(CN)5NO] (3). Salts 1 and 3 show a layered structure with alternating organic (β–type packing) and inorganic slabs. Salt 2 shows an original interpenetrated structure probably due to the unprecedented presence of (BEST)2+ dications. The three salts are semiconductors although salt 1 exhibits a high room temperature conductivity …
Experimental and theoretical studies on the electronic spectra of indole-3-acetic acid and its anionic and protonated species
1991
Abstract The geometrical and electronic structure of indole-3-acetic acid (IAH) have been investigated using the MINDO/3 molecular orbital method, the geometries being optimized by Rinaldi's method. The UV spectrum of IAH has been recorded in different solvents. The corresponding spectra of IAH + 2 and IA − were also respectively obtained, from IAH in different H 2 SO 4 /water mixtures and NaOH solutions. The agreement of experimental spectra with the ones theoretically calculated by the CNDO/M-Cl method after optimization of the κ parameter, is discussed. The p K a values of IAH have also been determined from the IAH + 2 spectra and are compared with literature data.
From linear quaterthiophene to sulflower: A comparative theoretical study
2009
Abstract In this paper, we report a theoretical study of four types of thiophene-based oligomers showing the same number of C C double bonds and very different molecular structures. The comparative study has been performed on the basis of B3LYP/6-31G∗∗ calculations. The way the thiophene rings are linked together has a remarkable influence on the molecular and electronic properties. Linear quaterthiophene and heptathienoacene show similar aromatic structures but a loss of π-conjugation is detected for the latter due to the condensation of thiophene rings. A blue shift of the most intense electronic transition is predicted for fused heptathienoacene compared with non-fused quaterthiophene. C…
Intensities and electronic transition strengths of seven Te2 visible and i.r. band systems
1992
Abstract We present an experimental study of relative intensity distributions in the laser-flourescence spectra of the AO+u-XO+g, AO+u-X1g, AO+u-b1∑+g, A1-u-X1-g, BO+u-XO+g, BO+u-X1g, and BO+u-b1∑+g systems of the 130Te2 molecule. Effective internuclear potentials have been determined by applying the RKR-procedure and accounting for rovibronic interaction. Franck-Condon factors and r-centroids have been calculated and tabulated. By combining expiremental results and calculations, we obtain the dependence of the electronic transition strength on internuclear distance in the r-centroid approximation. Normalization over the lifetimes of the rovibronic levels of the excited electronic states en…
Theoretical and Spectroscopic Studies On Imino-carbon Palladated Pyridine-2-carbaldimines
1987
Abstract Ab initio LCAO-MO-SCF calculations on the model compounds C 5 H 4 N-2-C(R 1 )=NH [R 1 = H ( 2c ) and R 1 = trans -PdCl(PH 3 ) 2 ( 4c )] indicate that the E - trans conformation is favored over the E - cis one by 16.9 kJ mol −1 for 2c and by 25.0 kJ mol −1 for 4c . One of the factors which stabilizes the E-trans arrangement for 4c is a weak bonding interaction between the palladium center and the pyridine nitrogen. On going from 2c to 4c a slight charge enrichment on the pyridine carbons and a more pronounced one on the nitrogen atoms is computed, whereas the charge density of the imino carbon atom is decreased. In 4c no π contribution to the PdC bond is observed. Protonation of th…
Absorption spectrum of the f(A1g) ← X(Eg), a(F2g) electronic transition of OsF6
1997
Abstract The absorption spectrum of the visible band of OsF 6 has been recorded using a commercial spectrophotometer. The first vibronic assignments for this band have been realized using the analogy with the d ← X transition of IrF 6 . Some vibronic parameter values are derived.
A coupled cluster calculation of the spectrum of urea
2001
Several coupled cluster methods have been used to compute the vertical excitation energies and oscillator strengths of the lowest singlet states of urea. Except for one excitation, the results are in good agreement with experiment, but previously non-detected transitions have been found.