Search results for "vety"
showing 10 items of 55 documents
Complexes of Glycolic Acid with Nitrogen Isolated in Argon Matrices. II : Vibrational Overtone Excitations
2019
Structural changes of glycolic acid (GA) complex with nitrogen induced by selective overtone excitation of the νOH mode were followed in argon matrices using FTIR spectroscopy. For the most stable SSC1 complex present in different trapping sites directly upon deposition site, selective changes in the νOH region were achieved upon near-infrared irradiation. Simultaneously, new conformers of the GA…N2 complex were formed, giving rise to several sets of bands in the νOH and νC=O regions of the spectra. Both position and intensity of new absorptions appeared to be highly sensitive on the wavelength of radiation used, as well as on the annealing of the matrix. Based on theoretical calculations a…
Complexes of Glycolic Acid with Nitrogen Isolated in Argon Matrices. I : Structures and Thermal Effects
2019
Molecular complexes between glycolic acid and nitrogen were studied in a low-temperature argon matrix with FTIR spectroscopy, and supported by MP2 and BLYPD3 calculations. The calculations indicate 11 and 10 stable complex structures at the MP2 and BLYPD3 levels of theories, respectively. However, only one hydrogen-bonded complex structure involving the most stable SSC conformer of glycolic acid was found experimentally, where the nitrogen molecule is bound with the carboxylic OH group of the SSC conformer. The complex shows a rich site structure variation upon deposition of the matrix in different temperatures and upon annealing experiments, which provide interesting prospects for site-sel…
Cocrystal trimorphism as a consequence of the orthogonality of halogen- and hydrogen-bonds synthons.
2019
True trimorphic cocrystals, i.e. multi-component molecular crystals of identical composition that exhibit three polymorphic structures, are exceedingly rare and so far no halogen-bonded cocrystal system has been reported to exhibit trimorphism. Here we describe a unique example of a trimorphic cocrystal exhibiting both hydrogen and halogen bonds in which the differences between polymorphs reveal their orthogonality, evident by the apparently independent variation of well-defined hydrogen- and halogen-bonded motifs. peerReviewed
Effective Recovery Process of Copper from Waste Printed Circuit Boards Utilizing Recycling of Leachate
2020
AbstractThis study presents an optimized leaching and electrowinning process for the recovery of copper from waste printed circuit boards including studies of chemical consumption and recirculation of leachate. Optimization of leaching was performed using response surface methodology in diluted sulfuric acid and hydrogen peroxide media. Optimum leaching conditions for copper were found by using 3.6 mol L−1 sulfuric acid, 6 vol.% hydrogen peroxide, pulp density of 75 g L−1 with 186 min leaching time at 20°C resulting in complete leaching of copper followed by over 92% recovery and purity of 99.9% in the electrowinning. Study of chemical consumption showed total decomposition of hydrogen pero…
Dimeric iodine(i) and silver(i) cages from tripodal N-donor ligands via the [N–Ag–N]+ to [N–I–N]+ cation exchange reaction
2022
The directionality of the [N–I–N]+ halogen bond makes iodine(I) ions impeccable tools in the design and construction of [N–I–N]+ halogen-bonded assemblies. The synthesis of dimeric iodine(I) cages with imidazole-derived N-donor tripodal ligands is described, as well as their corresponding silver(I) precursors. The addition of elemental iodine to the parent two-coordinate Ag(I) complexes produces iodine(I) complexes with three-center four-electron (3c–4e) [N–I–N]+ bonds. Complex formation via this cation exchange was confirmed by 1H and 1H–15N HMBC NMR studies in solution, and additionally by electrospray ionisation and ion mobility mass spectrometry analysis (MS) in the gas phase. The struc…
The solid-state hierarchy and iodination potential of [bis(3-acetaminopyridine)iodine(I)]PF6
2022
The first iodine(I) complex bearing hydrogen-bond donor and acceptor groups, [bis(3-acetaminopyridine)iodine(I)]PF6 (3), was synthesised, which exhibited two temperature-dependent solid-state connectivities of the hydrogen bonding. Upon reaction of 3 with tBuOMe, unprecedented iodination of a tBu methyl group proceeded under exceptionally mild conditions in good yield. peerReviewed
FTIR matrix isolation and theoretical studies of glycolic acid dimers
2018
Glycolic acid (GA) dimers were studied in low temperature argon matrices by means of FTIR spectroscopy. Experimentally, the dimers were produced when monomeric glycolic acid molecules were thermally mobilized upon annealing of argon matrices at 25–35 K. The experimental spectra observed upon annealing indicate the presence of three different dimer structures. Computationally, MP2 and DFT calculations were used to study the potential dimer species in order to scrutinize the possible dimer structures, their energetics and their spectral features. Altogether 27 local minima were found for dimer structures for the three lowest conformers of glycolic acid considered based on previous studies on …
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…
Anion Responsive Molecular Switch Based on a Doubly‐Strapped Calix[4]pyrrole
2022
A calix[4]pyrrole receptor bearing two proximally meso - meso linking isophthaloyl straps displays open and closed states depending on the calix[4]pyrrole conformation. In the crystal structures and in non-polar solvent, the calix[4]pyrrole adopts open 1,3-alternate conformation with straps on the sides. Anion binding triggers a closed state of the receptor providing two types of interactions with an aromatic benzoate guest: hydrogen bonds from the pyrrolic groups and π ··· π interactions from the phenyl groups of the straps. Slow exchange dynamics was observed on the NMR timescale indicating that benzoate, acetate and chloride anions, which bind with relatively low affinity get kinetically…
Al2O3 ALD films grown using TMA + rare isotope 2H216O and 1H218O precursors
2021
In this work hydrogen and oxygen migration and exchange reactions in the atomic layer deposited (ALD) Al2O3 thin films were studied together with hydrogen incorporation by varying deposition parameters. Al2O3 films deposited at low temperatures can contain more than 20 at. % of hydrogen. Both higher temperature and longer purge length decrease the hydrogen and carbon concentrations significantly. In order to track the hydrogen and oxygen movement in the films, heavy water (2H216O) and oxygen-18 enriched water (1H218O) were used as precursors in combination with trimethylaluminium (TMA). Different isotopes of the same element were quantified by means of time-of-flight elastic recoil detectio…