Molecular level understanding of the chalcogen atom effect on chalcogen-based polymers through electrostatic potential, non-covalent interactions, excited state behaviour, and radial distribution function
Asif Mahmood, Ahmad Irfan, Jin‐Liang Wang
Abstract
Multi-dimensional modelling was used to study the effect of chalcogen atoms on the non-covalent interactions, structural and electronic properties of polymer materials. Their bulk properties were also studied at the molecular level.
Topics & Concepts
ChalcogenCovalent bondExcited stateAtom (system on chip)Chemical physicsPolymerMaterials scienceRadial distribution functionComputational chemistryChemistryMolecular dynamicsAtomic physicsCrystallographyPhysicsComputer scienceOrganic chemistryEmbedded systemComposite materialOrganic Electronics and PhotovoltaicsConducting polymers and applicationsNonlinear Optical Materials Research