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- Title
Intra‐ and intermolecular interactions in a series of chlorido‐tricarbonyl‐diazabutadienerhenium(I) complexes: structural and theoretical studies.
- Authors
Kia, Reza; Kalaghchi, Azadeh
- Abstract
A series of new chlorido‐tricarbonylrhenium(I) complexes bearing alkyl‐substituted diazabutadiene (DAB) ligands, namely N,N′‐bis(2,4‐dimethylbenzene)‐1,4‐diazabutadiene (L1), N,N′‐bis(2,4‐dimethylbenzene)‐2,3‐dimethyl‐1,4‐diazabutadiene (L2), N,N′‐bis(2,4,6‐trimethylbenzene)‐2,3‐dimethyl‐1,4‐diazabutadiene (L3) and N,N′‐bis(2,6‐diisopropylbenzene)‐1,4‐diazabutadiene (L4), were synthesized and investigated. The crystal structures have been fully characterized by X‐ray diffraction and spectroscopic methods. Density functional theory, natural bond orbital and non‐covalent interaction index methods have been used to study the optimized geometry in the gas phase and intra‐ and intermolecular interactions in the complexes, respectively. The most important studied interactions in these metal carbonyl complexes are n→π*, n→σ* and π→π*. Among complexes 1–4, only 2 shows interesting intermolecular n→π* interactions due to lp(C[triple‐bond]O)...π* and lp(Cl)...π* (lp = lone pair) contacts.
- Subjects
INTERMOLECULAR interactions; NATURAL orbitals; DENSITY functional theory; NONBONDING electron pairs; ORBITAL interaction
- Publication
Acta Crystallographica Section B: Structural Science, Crystal Engineering & Materials, 2020, Vol 76, Issue 3, p417
- ISSN
2052-5192
- Publication type
Article
- DOI
10.1107/S2052520620004333