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Studies of Solvent Effects on Structure and Low Frequency Vibrational Spectra of 2,4-dinitrotoluene

Chemical Research in Chinese Universities 2009年第3期25卷 373-376页

作者： WANG Lin JIN Ming-xing LIU Hang DING Da-jun Institute of Atomic and Molecular Physics Jilin University Changchun 130012 P. R. China

Solvent effects on 2,4-dinitrotoluene（2,4-DNT） molecule in different solvents（toluene, ethanol, and water） were studied via DFT PCM method at B3LYP/6-311＋G（d,p） level. The influences of these solvents on the molecular structure, vibrational spectra, charge distribution, and dipole moment were studied as well. The results show that PCM computations are successful in describing the vibrational spectra of 2,4-DNT molecules in these solutions and the solvent effects on the low frequency vibrational spectra are weak.

关键词： Density functional theory Solvent effect Polarizable continuum model 2,4-dinitrotoluene

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Modified Fenton Degradation of 2,4-dinitrotoluene in Soil Slurries in the Presence of Lead

Modified Fenton Degradation of 2,4-dinitrotoluene in Soil Sl...

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2012年环境污染与大众健康学术会议

作者： Eun Hea Jho 1 , Jaewoong Jung 1 , Kyoungphile Nam 1 1 Department of Civil and Environmental Engineering, Seoul National University, Seoul, South Korea

This study investigates the effects of lead （Pb） on 2,4-dinitrotoluene （2,4-DNT） degradation when modified Fenton reactions are used to remediate soils contaminated with both Pb and 2,4-DNT. At all H 2 O 2 concentrations, the Pb sorption after 24 h reaction was ＞95%;but a significantly greater amount of Pb was sorbed at 0.01 M-0.2 M H 2 O 2 （＞99%） when compared with the Pb sorption at higher H 2 O 2 concentrations. This indicates Pb mobilization due to the Fenton reactions. The 2,4-DNT degradation increased with increasing H 2 O 2 concentrations from 0.01 M to 1 M, but no further increase was observed with further increase in the H 2 O 2 concentration. This could be attributed to the increased 2,4-DNT desorption due to the reductive moieties produced by the Fenton reactions at higher H 2 O 2 concentrations. At 0.01 M and 0.05 M H 2 O 2 , the 2,4-DNT degradation was similar in the presence and the absence of Pb;however, it was lower in the presence of Pb at higher H 2 O 2 concentrations （≥0.2 M）. This can be explained by the stable complex formation between Pb and soil organic matter （SOM）, which could likely reduce the loss of SOM due to Fenton reactions, hence the 2,4-DNT desorption. Thus, Pb removal prior to the application of Fenton reactions is recommended when remediating 2,4-DNT from soils contaminated with both Pb and 2,4-DNT.

关键词： Fenton reaction 2,4-dinitrotoluene Lead Nitroaromatic compounds Hydrogen peroxide

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