Molecular structures of metal macrocyclic compounds with nitrogen, oxygen, and sulfur atoms in macrocycles arising in “self-assembly” processes: quantum-chemical modeling

• Published in: Structural chemistry Vol. 29; no. 3; pp. 777 - 802
• Main Author: Mikhailov, O. V.
• Format: Journal Article
• Language: English
• Published: New York Springer US 01.06.2018; Springer Nature B.V
• Subjects: Atomic structure; Chelates; Chemistry; Chemistry and Materials Science; Computer Applications in Chemistry; Coordination compounds; Macrocyclic compounds; Molecular chains; Nitrogen; Physical Chemistry; Quantum chemistry; Review Article; Self-assembly; Theoretical and Computational Chemistry; Macrocyclic compound; Self-assembly; Molecular structure; Element; DFT method
• ISSN: 1040-0400; 1572-9001
• DOI: 10.1007/s11224-018-1091-7

The results of quantum-chemical calculations of the molecular structures of d -metal macrocyclic chelate complexes with compartmental and macrocyclic (N,O)- and (N,S) donor atomic ligands arising as a result of “self-assembly” process have been systematized and generalized. It has been noticed that, generally, for such coordination compounds, molecular structures with noncoplanar chelate nodes and noncoplanar macrocycles are more typical than those with coplanar ones. The review covers the works of the author and other researchers carried out mainly over the past 20 years.