The threshold photoelectron spectrum and threshold photoelectron-photoion coincidence spectra of CHCl2F, CHClF2 and CH2ClF are reported in the range 11.3-24.8 eV. Tunable photoionizing radiation with a resolution of 0.3 nm is provided from a synchrotron source with a vacuum-UV monochromator. The coincidence spectra are recorded continuously as a function of photon energy, allowing yields of the...

molecular structure, isomerism, conformational stability and intramolecular hydrogen bonding (ihb) of cis-enol forms of 1-(n-pyridyl)butane-1,3-diones (npbd) (n = 2, 3, or 4) have been investigated by means of density functional theory (dft) calculations. energy differences for all possible npbd cis-enol forms of isomers with respect to the most stable form of the corresponding isomer have been...

in this study, kinetics and mechanism of the sulfur dioxide adsorption on the single-walled carbon nanotubes (cnt) are investigated. three single-walled carbon nanotubes, including the armchair (6,6), chiral (6,5) and zigzag (6,0) cnts were chosen as the models and the different orientations of so2 molecule relative to the cnt axis were considered. the b3lyp functional within the 6-31g(d) basis...

Activation of CO2 is demonstrated by its spontaneous dissociative reaction with the gas-phase anion complex NUOCl2(-), which can be considered as NUO(+) coordinated by two chloride anion ligands. This reaction was previously predicted by density functional theory to occur exothermically, without barriers above the reactant energy. The present results demonstrate the validity of the prediction o...

Four series of hydrogen bonded complexes of formamide and substituted benzoic acids and benzoates were studied in the light of substituent effect on intermolecular interactions. The analysis based on energy of interaction, geometry, QTAIM-derived properties of hydrogen bond critical point and energy of hydrogen bonds were made and discussed. The opposite effect of the substituent on hydrogen bo...

first-principle calculations were carried out to investigate the adsorption of co over cun nanoclusters. the structural, spectroscopic and electronic properties like optimized geometries, homo (highest occupied molecular orbital) and lumo (lowest unoccupied molecular orbital) energy levels, binding energy, adsorption energy, vibrational frequency and density of states (doss) of the pure cun nan...

The validity of the conclusion that the mitochondrial redoxand ATP-driven proton pumps translocate 2 H+ ions per ‘high-energy phosphate bond’ has been challenged on theoretical and experimental grounds. This review attempts to highlight the difficulties of the present position and to introduce an alternative model within the framework of the chemiosmotic hypothesis based on a stoicheiometry of ...

introduction: evaluation of bonding in atomic level, by sem/eds analysis of si atoms, is an exact method for determination of bond strength of metal and porcelain. the purpose of this study was to evaluate the bond strength of one noble alloy and two base metal alloys with and without beryllium. methods and materials: six specimens of each alloy begostar, rexillium iii, wiron 99 (10×10×1mm dime...

statement of problem: the achievement of a good and durable dentin/composite resin bond is an important task in restorative dentistry. the application of acid conditioners and dentin bonding agents is an accepted method to enhance this bond strength. pretreating of dentin surface by laser irradiation seems to be a supplemental way to obtain better results, since lased dentin is more roughened a...