Structures and Vibrational Spectra of Nitro-Benzoapyrene and Nitro-Benzoepyrene Isomers: A Density Functional Study

Key Points

• Vibrational spectra provide insights into molecular structures and dynamics in nitro-benzo isomers.
• The analysis highlights distinct spectral features that emerge from structural variations.
• Density functional theory was utilized to derive the vibrational characteristics of the molecules studied.
• Understanding these vibrational properties aids in environmental toxicity assessments and material science.