A Theoretical study on solvatochromism of p-nitroaniline in super critical CO₂ : an approach with fragment-based molecular theory

Abstract

Solvatochromism of p-nitroaniline (PNA) dissolved in super critical CO₂ was investigated by fragment based quantum chemical (QM) and molecular dynamics (MD) approaches, i.e., effective fragment potential (EFP) and fragment molecule orbital (FMO) methods. It was found that CO₂ molecules cause not only red-shift but also blue-shift of electronic transition of PNA. It was also clarified that the effect of each CO₂ molecule is additive.