Article ID Journal Published Year Pages File Type
7672979 Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy 2014 7 Pages PDF
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.
Related Topics
Physical Sciences and Engineering Chemistry Analytical Chemistry
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