8 19 molecular knot: a theoretical analysis of the electronic structure using an ONIOM approach

• Published in: Journal of molecular modeling Vol. 27; no. 2; p. 39
• Main Authors: Morgon, Nelson H, de Souza, Aguinaldo R
• Format: Journal Article
• Language: English
• Published: Germany 15.01.2021
• Subjects: 819 knot; ONIOM; Relativistic core potential; Topology

The present work analyzes the electronic and molecular properties of the 8 ([Fe(II) ]Cℓ) and metal-free knot ligand complexes obtained from X-ray crystal structure of molecular 8 knot complex [Fe(II) (PF ) ]Cℓ. The studies were theoretically investigated by means of DFT, TD-DFT, and ONIOM approaches...