Gas Phase Infrared Spectra of PAHs and Methylated-PAHs
Application of Infrared Spectroscopy on Identification of Atmospherically and Astronomically Relevant Aromatic Molecules
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Polycyclic aromatic hydrocarbons (PAHs) and their methylated derivatives (MPAHs) are a class of aromatic compounds containing more than one fused benzene rings. They are generated due to incomplete combustion of organic materials such as wood and coal products and found in the atmosphere. Some of them are highly toxic, mutagenic, and carcinogenic to the organism. PAHs are observed in several astronomical objects and are responsible for the aromatic infrared bands (AIBs) in the interstellar medium (ISM). In this work, we have measured infrared (IR) spectra of some PAHs and MPAHs, and performed ...
Polycyclic aromatic hydrocarbons (PAHs) and their methylated derivatives (MPAHs) are a class of aromatic compounds containing more than one fused benzene rings. They are generated due to incomplete combustion of organic materials such as wood and coal products and found in the atmosphere. Some of them are highly toxic, mutagenic, and carcinogenic to the organism. PAHs are observed in several astronomical objects and are responsible for the aromatic infrared bands (AIBs) in the interstellar medium (ISM). In this work, we have measured infrared (IR) spectra of some PAHs and MPAHs, and performed quantum-chemical calculations to obtain the harmonic and anharmonic frequencies, intensities and scaled quantum mechanical force field (SQMFF) analysis and found that for the unambiguous assignments of observed IR bands SQMFF method is superior to anharmonic or selectively scaled harmonic frequencies. These benchmark data on vibrational signatures of PAHs and MPAHs are expected to help in identification and quantification of them in a complex mixture and to describe the overall features of the observed AIBs in ISM.
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