Photodegradation Pathways of Aliphatic Polyamide through Conical Intersection between Ground and Excited States.

ABSTRACT: Time-dependent density functional theory studies were performed to investigate the photochemistry properties of the widely used aliphatic polyamide (APA), alias nylon, under ultraviolet radiation with N-ethylacetamide (NEA) being the model molecule. The characteristics of the transition molecular orbitals for the low-order excited states (ESs) of NEA were clarified, and the ES geometries related to the transition worthy of study were optimized. Our research proved that there is a conical intersection between the ground and excited states featured by the transition from the lone pair orbital to the σ antibonding orbital on the C-N bond within the peptide group or the N-C bond adjacent to the carbonyl group, and the C-N or N-C bond has the probability to be disrupted after internal co

SUBMITTER: Sang J 

PROVIDER: S-EPMC11492239 | biostudies-literature | 2024 Oct

REPOSITORIES: biostudies-literature