Electronic Structure of Proto nated PA Hs: Acenaphthylene and Acenaphthene

Protonat ed aromatic molecules, as the short lived intermediates o f Electrophilic Aromatic Substitution reaction s (EAS), are important in the wid e range of science, environment, an d ranging f rom stereoc hemistry, je t engine ga s exhaust and Biomolecular building blocks suc h as proteins and DNA [۱-۴]. During the last decade, improvement of high resolution TOF-MS, advance-light source s and high-level quant um mechan ic calculations such as CASPT۲ an d CC۲, ha ve made a c onvenient situation to study these i mportant molecules. In this report, w e will present the protonation effect on the e lectronic properties of acenaphthylene (ACY N) and also acenaphthene (ACN). Hence, the g eometry and electronic excited sta tes (S۱, S۲) of protonation ACYN and ACN, as well as their neut ral homolog ues, will b e reasonably addressed in the present work.

کلیدواژه ها:

Acenaph thene ، Acen aphthylene ، Protonation ، RI-CC۲ ، C harged Tra nsfer