# DFT study of five-membered ring PAHs

## TL;DR

This study uses Density Functional Theory to analyze five-membered ring PAH molecules, exploring their infrared features, effects of ionization and protonation, and potential link to fullerene formation in the interstellar medium.

## Contribution

It provides detailed vibrational analysis of five-membered ring PAHs and discusses their possible role in fullerene formation, which is a novel insight.

## Key findings

- Identification of infrared feature regions for five-membered ring PAHs
- Impact of ionization and protonation on vibrational spectra
- Potential connection between five-membered ring PAHs and fullerenes in space

## Abstract

This work reports a 'Density Functional Theory' (DFT) calculation of PAH molecules with a five-member ring to determine the expected region of infrared features. It is highly possible that fullerene molecule might be originated from five-membered ring PAH molecules in the ISM. Effect of ionization and protonation on five-membered ring PAH molecule is also discussed. A detail vibrational analysis of five-membered ring PAH molecule has been reported to further compare with observations and to identify any observational counterpart.