Structural and theoretical exploring of noncovalent interactions in Chlorido- and Nitrito-rhenium(I) tricarbonyl complexes bearing 2,3-Butadiene-bis(2-nitrobenzylidene)hydrazine Ligand: Intramolecular Re–κ1-endo-ONO(lone pair)…π*(C[tbnd]O) interaction

Abstract

Herein, we report the synthesis, characterization and combined structural and full computational analysis of noncovalent interactions in a new hydrazine ligand and its two chlorido- and endo-nitrito-rhenium(I) tricarbonyl complexes. The analysis of crystal structures has been accompanied by comprehensive computational studies of the noncovalent interactions utilizing the quantum theory of atoms in molecules (QTAIM), natural bond orbitals (NBO), independent gradient model (IGM), and electron localization function (ELF) to shed light on the nature of the interactions. On the other hand, comprehensive energy decomposition analysis (EDA) by extended transition state coupled with natural orbitals for chemical valence (ETS-NOCV) scheme in a series of crystallographically retrieved dimers of the complexes was done to unveil the physical origin of these interactions and the factors affecting the interaction strength. In case of the Re- κ1-nitrito complex, the Interacting Quantum Atoms (IQA) scheme was used for detailed analysis of the interesting intramolecular Re–κ1-endo-ONO(lone pair)…π* (CO) interaction in the nitrito complex.