Studies of Solvent Effects on Structure and Low Frequency Vibrational Spectra of 2,4-Dinitrotoluene |
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| Authors: | WANG Lin JIN Ming-xing LIU Hang DING Da-jun Institute of Atomic Molecular Physics Jilin University Changchun P R China |
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| Institution: | Institute of Atomic and Molecular Physics, Jilin University, Changchun 130012, P. R. China |
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| Abstract: | 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. |
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| Keywords: | Density functional theory Solvent effect Polarizable continuum model 2 4-Dinitrotoluene |
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