Density functional theory and empirical derived force fields for the delocalized polaron form of polyaniline. Application to properties determination of an isolated oligomer using molecular dynamics simulations

Normal mode analyses obtained from quantum chemical calculations at the DFT level of theory have been performed for the repetitive unit of the delocalized bipolaron form of polyaniline (PANI). Empirical molecular mechanics force field parameters were consecutively refined using the SPASIBA software...

Ausführliche Beschreibung

Bibliographische Detailangaben

Veröffentlicht in:	Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy Molecular and biomolecular spectroscopy, 2005-05, Vol.61 (7), p.1419-1429
Hauptverfasser:	Cherrak, Z, Lagant, P, Benharrats, N, Semmoud, A, Hamdache, F, Vergoten, G
Format:	Artikel
Sprache:	eng
Schlagworte:	Aniline Compounds - chemistry Biological Physics Electrons Hydrogen - chemistry Models, Chemical Models, Theoretical Molecular Conformation Oxygen - chemistry Physics Software Spectrophotometry - methods Time Factors
Online-Zugang:	Volltext
Tags:	Tag hinzufügen Keine Tags, Fügen Sie den ersten Tag hinzu!