Studies of Solvent Effects on Structure and Low Frequency Vibrational Spectra of 2,4-Dinitrotoluene
摘要
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.
引用本文（GB/T 7714）
Dajun Ding, Hang Liu, Lin Wang, 等. Studies of Solvent Effects on Structure and Low Frequency Vibrational Spectra of 2,4-Dinitrotoluene[J]. 未知来源, 2009.
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