Issue 12, 2023

Noncovalent n → π*, C–H⋯π, and C–H⋯O interaction mediated supramolecular assembly in a Re(CO)3(trifluoroacetate) complex bearing a bulky tetraazaphenanthrene ligand: a combined CSD study and theoretical calculations

Abstract

The complex [Re(CO)3(Ph4TAP)(OCOCF3)] where Ph4TAP is 2,3,6,7-tetraphenyl-1,4,5,8-tetraazaphenanthrene was synthesized, characterized and fully studied by computational approaches. The structural aspects of the complex were compared with similar structures YIBRIL and PODWIR available in the Cambridge Structural database (CSD). The intra- and intermolecular interactions were theoretically determined by QTAIM, non-covalent interaction index-independent gradient model (NCI-IGM), and natural bond orbital (NBO) approaches and compared with similar structures. The complex showed interesting intermolecular n → π* and C–H⋯π interactions which were supported by non-classic C–H⋯O hydrogen bonding, mediating the supramolecular assembly of molecules into two concurrent chains along the b- and c-axes. The molecular structure shows an interesting intramolecular n → π* interaction between the carboxylate group and metal-bound carbonyl ligand and also intramolecular π⋯π* contacts of the equatorial metal-bound carbonyls and the peripheral phenyl rings. Additionally, energy decomposition analysis combined with natural orbital for chemical valence (EDA–NOCV) analysis has been performed to estimate the pairwise interaction energies in the title complex and its dimer associates.

Graphical abstract: Noncovalent n → π*, C–H⋯π, and C–H⋯O interaction mediated supramolecular assembly in a Re(CO)3(trifluoroacetate) complex bearing a bulky tetraazaphenanthrene ligand: a combined CSD study and theoretical calculations

Supplementary files

Article information

Article type
Paper
Submitted
04 Nov. 2022
Accepted
07 Febr. 2023
First published
07 Febr. 2023

CrystEngComm, 2023,25, 1803-1816

Noncovalent n → π*, C–H⋯π, and C–H⋯O interaction mediated supramolecular assembly in a Re(CO)3(trifluoroacetate) complex bearing a bulky tetraazaphenanthrene ligand: a combined CSD study and theoretical calculations

R. Kia, H. Shojaei, V. P. Boyarskiy and A. S. Mikherdov, CrystEngComm, 2023, 25, 1803 DOI: 10.1039/D2CE01503J

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