Quantum-chemical models of the molecular structures of open-chain and macrocyclic d-metal chelates with (N,O)- and (N,S)-donor polydentate ligands

Abstract

The results of quantum-chemical calculations of the molecular structures of d-metal chelate complexes with compartmental and macrocyclic ligands arising as a result of “self-assembly” processes (template synthesis) to form so-called open and closed contours around the complexing agent have been systematized and generalized. In general, for compounds of both the first and second groups, molecular structures with noncoplanar chelate cores and macrocyclic moieties are more characteristic than coplanar ones. The review covers the works of the author and other researchers carried out mainly over the past 20 years