Search results for " Isolation"
showing 10 items of 374 documents
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…
Experimental FTIR-MI and Theoretical Studies of Isocyanic Acid Aggregates
2023
Homoaggregates of isocyanic acid (HNCO) were studied using FTIR spectroscopy combined with a low-temperature matrix isolation technique and quantum chemical calculations. Computationally, the structures of the HNCO dimers and trimers were optimized at the MP2, B3LYPD3 and B2PLYPD3 levels of theory employing the 6-311++G(3df,3pd) basis set. Topological analysis of the electron density (AIM) was used to identify the type of non-covalent interactions in the studied aggregates. Five stable minima were located on the potential energy surface for (HNCO)2, and nine were located on the potential energy surface for (HNCO)3. The most stable dimer (D1) involves a weak, almost linear N-H⋯N hydrog…
Structure and IR Spectroscopic Properties of HNCO Complexes with SO
2021
FTIR spectroscopy was combined with the matrix isolation technique and quantum chemical calculations with the aim of studying complexes of isocyanic acid with sulfur dioxide. The structures of the HNCO⋯SO2 complexes of 1:1, 1:2 and 2:1 stoichiometry were optimized at the MP2, B3LYPD3, B2PLYPD3 levels of theory with the 6-311++G(3df,3pd) basis set. Five stable 1:1 HNCO⋯SO2 complexes were found. Three of them contain a weak N-H⋯O hydrogen bond, whereas two other structures are stabilized by van der Waals interactions. The analysis of the HNCO/SO2/Ar spectra after deposition indicates that mostly the 1:1 hydrogen-bonded complexes are present in argon matrices, with a small amount of the van de…
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…
Genomic divergence landscape in recurrently hybridizing Chironomus sister taxa suggests stable steady state between mutual gene flow and isolation
2021
Abstract Divergence is mostly viewed as a progressive process often initiated by selection targeting individual loci, ultimately resulting in ever increasing genomic isolation due to linkage. However, recent studies show that this process may stall at intermediate stable equilibrium states without achieving complete genomic isolation. We tested the extent of genomic isolation between two recurrently hybridizing nonbiting midge sister taxa, Chironomus riparius and Chironomus piger, by analyzing the divergence landscape. Using a principal component‐based method, we estimated that only about 28.44% of the genomes were mutually isolated, whereas the rest was still exchanged. The divergence land…
Raman spectroscopy of glycolic acid complexes with N2
2019
High overtone excitation induced conformational isomerization of glycolic acid – nitrogen complex in an argon matrix was investigated by Raman spectroscopy. The interaction between glycolic acid and nitrogen change the green light (532 nm) induced isomerization processes compared to non-complexed glycolic acid. The 180° rotation around of the Csingle bondC bond and stabilization of carboxyl Odouble bondCsingle bondOsingle bondH dihedral angle to trans position were the main conformational changes observed in the complex of the lowest energy conformer and nitrogen. Interestingly, only one stable light-induced conformational product was observed, which isomerises back to the lowest energy con…
Size-selective harvesting fosters adaptations in mating behavior and reproductive allocation, affecting sexual selection in fish
2019
The role of sexual selection in the context of harvest‐induced evolution is poorly understood. However, elevated and trait‐selective harvesting of wild populations may change sexually selected traits, which in turn can affect mate choice and reproduction. We experimentally evaluated the potential for fisheries‐induced evolution of mating behaviour and reproductive allocation in fish. We used an experimental system of zebrafish (Danio rerio) lines exposed to large, small or random (i.e. control) size‐selective mortality. The large‐harvested line represented a treatment simulating the typical case in fisheries where the largest individuals are preferentially harvested. We used a full factoria…
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 …
Do Loneliness and Social Isolation Predict Mortality Because of Hazardous Drinking?
2021
Introduction: Subjective feelings of loneliness and objective social isolation have been consistently connected with ill-health and mortality, though little work has empirically examined the mechanisms explaining the adverse effects. This study examines whether alcohol consumption explains the connection of loneliness and social isolation on mortality in different age and gender groups. Methods: The sample comprised a representative 1994 Finnish sample (n = 8,650) matched with 22-year follow-up mortality data. A multigroup path analysis with discrete survival time analyses was conducted. Results: There were unique differences in the associations between loneliness, social isolation, alcoho…