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Intra‐ and intermolecular interactions in a series of chlorido‐tricarbonyl‐diazabutadienerhenium(I) complexes: structural and theoretical studies
Author(s) -
Kia Reza,
Kalaghchi Azadeh
Publication year - 2020
Publication title -
acta crystallographica section b
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.604
H-Index - 33
ISSN - 2052-5206
DOI - 10.1107/s2052520620004333
Subject(s) - intermolecular force , series (stratigraphy) , chemistry , computational chemistry , molecule , organic chemistry , biology , paleontology
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.