Quantum chemical computational methods, which use quantum mechanics and molecular dynamics theory, have developed rapidly in the past few decades, and quantum chemical computation has penetrated almost all fields of chemistry. Hydrogen bonds are ubiquitously common weak intermolecular interactions. Moreover, the bonding mechanism of hydrogen bonds is considered to be different from that of chemical bonding. Because of the difficulty of experimental studies, a more accurate calculation of hydrogen bonding from theory is a more convenient and direct method to understand hydrogen bonding. Density functional theory (DFT) is the most widely used general function in quantum chemical calculations, giving accurate results for most chemical systems. In this paper, the geometries of the hydrogen-bonded dimer complex of acetic acid and DMSO was structurally optimized and potential energy surface was determined. The geometries of four related hydrogen-bonded dimer complexes were fully optimized using the M06-2X/6-311++G (3d, 2p) exchange-correlation functional with DFT-D3(BJ) empirical dispersion correction. We found that hydrogen bonding is a mixture of electrostatic interactions and covalent bonding, and that hydrogen bonding is a kind of force with different percentages of electrostatic and covalent character, rather than a special force independent of chemical bonding. Thus, more clearly defining our inherent classification of forces between substances provides a new perspective for our future study of weak interactions such as hydrogen bonding.
The synthesized poly[N,N′-bis(3-silsesquioxanilpropyl)-thiocarbamide] (PSTM-3T) was used and the surface morphology and microstructure of it were analyzed by scanning electron microscopy with energy dispersive spectrometer (SEM/EDS). The molecular structure change of the PSTM-3T polymer of the PSTM-3T after treatment by acidic solution with different pHs was revealed using FT-IR experiments andab initiocalculations with density functional theory method. The sorption efficiency of the heavy metal ions depends on the molecular structure change of PSTM-3T after treatment of different pH aqueous solutions. After the treatment of acidic solution (pH = 2) of PSTM-3T, the polymer formed the tautomer state to increase the sorption efficiency for chromate ion. For the increment of pH value for acidic solution, the PSTM-3T polymer was dissociated to increase the sorption efficiency for copper ion.
Ambient air pollution is a global environmental issue that affects human health. Ulaanbaatar (UB), the capital of Mongolia, is one of the most polluted cities in the world, and it is of great importance to study the temporal and spatial changes in air pollution in this city, along with their influencing factors. To understand the characteristics of atmospheric pollutants in UB, the contents of PM10, PM2.5, SO2, NO2, CO, and O3, as well as their influencing factors, were analyzed from data obtained from automatic air quality monitoring stations. These analyses yielded six major findings: (1) From 2016 to 2019, there was a total of 883 pollution days, and PM2.5 and PM10 were the primary pollutants on 553 and 351 of these days, respectively. The air pollution was dominated by PM10 in spring and summer, affected by both PM2.5 and PM10 in autumn, and dominated by PM2.5 in winter. (2) Compared with 2016, the number of days with good air quality in UB in 2019 increased by 45%, and the number of days with unhealthy or worse levels of pollution decreased by 56%, indicating that the air quality improved year by year. (3) From 2016 to 2019, the annual average PM2.5/PM10 ratio dropped from 0.55 to 0.45, and the proportion of PM2.5 in particulate matter decreased year by year. The PM concentration and PM2.5/PM10 ratio were highest in winter and lowest in summer. When comparing the four-season averages, the average PM2.5 concentration decreased by 89% from its highest level, and the PM10 concentration decreased by 67%, indicating stronger seasonal differences in PM2.5 than in PM10. (4) The hourly changes in PM concentration showed a bimodal pattern, exhibiting a decrease during the day and a slight increase in the afternoon due to temperature inversion, so the PM2.5/PM10 ratio increased at night in all four seasons. The PM concentration during the heating season was significantly higher than that in the non-heating season, indicating that coal-fired heating was the main cause of air pollution in UB. (5) Sand dust and soot were the two main types of pollution in UB. (6) Correlation analysis and linear fitting analysis showed that PM2.5 and PM10 caused by coal-firing had an important impact on air quality in UB. Coal combustion and vehicle emissions with SO2, NO2, and CO as factors made large contributions to PM2.5
Short-chain fatty acids (SCFAs), produced by microbes when dietary fiber ferments in the colon, are one of the most studied microbial products despite their volatility and complex matrices, which make analysis challenging. In the current study, we sought to address research gaps by exploring the commonalities and differences between the retention time changes for SCFAs in polar solvents. In one such solvent, dimethyl sulfoxide (DMSO), the retention time of the SCFA acetic acid shows a linear positive correlation with the equal volume increase in the DMSO solvent. We used gas chromatography–mass spectrometry to analyze the retention times of mixed solutions of formic acid, acetic acid, butyric acid, valeric acid, and toluene in the solvents DMSO and water and found that only the retention times of formic acid and acetic acid changed. We further compared the effect of three solvents with similar polarities, DMSO, N-methylpyrrolidone (NMP), and dimethylformamide (DMF), on the retention time of acetic acid and found that it increased in the DMSO–water solution more than in the NMP–water solution and remained unchanged in the DMF–water solution. This finding is consistent with quantum chemical calculations showing that the strength of the hydrogen bond between DMSO and acetic acid is greater than between NMP and acetic acid. Taken together, the chromatographic results and quantum chemical calculations indicate that, in all three solvents, the portion of the molecule with the smallest negative electrostatic potential (red) has high electron density and can easily donate electrons, forming a hydrogen bond with acetic acid. However, the portion with the largest positive electrostatic potential (blue) forms a bond with polyethylene glycol, a column stationary solution with a strong dipole moment, and is adsorbed on the stationary solution in the direction of the dipole moment. Therefore, the retention times of formic acid and acetic acid change under the combined influence of a series of complex intermolecular forces. In the chromatographic column, the outflow rate of DMF is higher than that of acetic acid, and the force of the hydrogen bond between DMF and acetic acid cannot overcome the outflow resistance of acetic acid, so the retention time of the acetic acid in the DMF–water solution does not change. The retention times of butyric acid and valeric acid are unchanged in aprotic polar solvents for the same reason.
The batch removal of copper (II) from aqueous solution under different experimental conditions using silicon-organic sorbent poly[N,N’-bis(3-silseskquioxanilpropyl)thiocarbamide] (PSTM-3T) was investigated in this study. This sorbent was produced from the hydrolytic poly-condensation reaction. The removal was favoured at pH = 5 for PSTM-3T. The effects of concentration and temperature have been reported. PSTM-3T was found to efficiently remove Cu(II) from solution. The batch sorption kinetics have been tested for a first-order reaction. The rate constants of adsorption have been calculated. The thermodynamic parameters (ΔG0, Kc) obtained to indicate the endothermic nature of Cu(II) adsorption on PSTM-3T.DOI: http://dx.doi.org/10.5564/mjc.v12i0.162 Mongolian Journal of Chemistry Vol.12 2011: 1-6
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