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 mo...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.展开更多
基金Supported by the National Natural Science Foundation of China(No.10534010)
文摘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.
