Search results for "hiilimonoksidi"
showing 4 items of 4 documents
Photochemistry of the H2O/CO System Revisited : The HXeOH···CO Complex in a Xenon Matrix
2018
We report on the complex of a noble-gas hydride HXeOH with carbon monoxide. This species is prepared via the annealing-induced H + Xe + OH···CO reaction in a xenon matrix, the OH···CO complexes being produced by VUV photolysis of the H2O···CO complexes. The H–Xe stretching mode of the HXeOH···CO complex absorbs at 1590.3 cm–1 and it is blue-shifted by 12.7 cm–1 from the H–Xe stretching band of HXeOH monomer. The observed blue shift indicates the stabilization of the H–Xe bond upon complexation, which is characteristic of complexes of noble-gas hydrides. The HXeOH···CO species is the first complex of a noble-gas hydride with carbon monoxide and the second observed complex of HXeOH. On the ba…
Computational investigations on rotational and vibrational spectroscopies of some diatomics in solid environment
2013
In this thesis, spectroscopic and structural properties of homogeneous para-hydrogen crystals and diatomic molecules embedded in rare gas crystals are explored by theoretical means. The agreement with experimental signatures indicates the suitability of the chosen quantum and classical methods to accurately describe the various low-temperature physical and chemical problems investigated at the laser laboratory. A novel explanation of band structures in Raman and IR spectra is given for CO in Ar. Rotational transition rules are found to dictate the spectral broadening of infrared and Raman band structures as a function of temperature. The results show that after photodissociation of matrix-i…
The role of polaronic states in the enhancement of CO oxidation by single-atom Pt/CeO2
2023
Single Atom Catalysts (SACs) have shown that the miniaturization of the active site implies new phenomena like dynamic charge transfer between isolated metal atoms and the oxide. To obtain direct proof of this character is challenging, as many experimental techniques provide averaged properties or have limitations with poorly conductive materials, leaving kinetic measurements from catalytic testing as the only reliable reference. Here we present an integrated Density Functional Theory-Microkinetic model including ground and metastable states to address the reactivity of Pt1/CeO2 for CO oxidation. Our results agree with experimentally available kinetic data in the literature and show that CO…
Carbon Monoxide Activation by a Molecular Aluminium Imide: C−O Bond Cleavage and C−C Bond Formation
2020
Anionic molecular imide complexes of aluminium are accessible via a rational synthetic approach involving the reactions of organo azides with a potassium aluminyl reagent. In the case of K 2 [( NON )Al(NDipp)] 2 ( NON = 4,5‐bis(2,6‐di iso propylanilido)‐2,7‐di‐tert‐butyl‐9,9‐dimethyl‐xanthene; Dipp = 2,6‐di iso propylphenyl) structural characterization by X‐ray crystallography reveals a short Al‐N distance, which is thought to be due primarily to the low coordinate nature of the nitrogen centre. The Al‐N unit is highly polar, and capable of the activation of relatively inert chemical bonds, such as those found in dihydrogen and carbon monoxide. In the case of CO, uptake of two molecules of …