Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
7672979 | Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy | 2014 | 7 Pages |
Abstract
Molecular structure and vibrational frequency of 3-nitroacetanilide (C8H8N2O3) in the ground state were calculated by HF and B3LYP methods with 6-31+G* basis set. The -311++G** basis set is also used for B3LYP level. The scaled harmonic vibrational frequencies have been compared with experimental FT-IR spectra. Theoretical vibrational spectra of the title compound were interpreted by means of potential energies distributions (PEDs) using MOLVIB program. The theoretical spectrograms for IR spectra of the title compound have been constructed. In addition, natural bond orbital analysis and molecular packing prediction were also performed.
Keywords
Related Topics
Physical Sciences and Engineering
Chemistry
Analytical Chemistry
Authors
Li Xiao-Hong, Li Tong-Wei, Ju Wei-Wei, Yong Yong-Liang, Xian-Zhou Zhang,