Influence of Hexacatenar Structure on Supramolecular Organization in CT-Complexes With TNF and (−)-TAPA

Abstract

Numerical experiments to obtain theoretical data on the charge transfer complex structure, formed by the substituted benzylamine derivatives (hexacatenars) and electron acceptors—TNF or (−)-TAPA, have been performed. It is shown that the configuration and extent of the central fragment of the hexacatenar molecules influence the supramolecular organization in the modeling CT-complexes.

Keywords:

• charge transfer complex (CT-complex)
• hexacatenars
• electron acceptor
• molecular docking
• binding site

Acknowledgment

This work was supported by the FTP grant No 16.740.11.0206.