Cooperative Effects in the Inverse Coordination Complexes of Aromatic Azines and Tin(IV) Halides.

Authors

Piotr Matczak

Published in

The journal of physical chemistry. A. Jul 05, 2026. Epub Jul 05, 2026.

Abstract

In this work, a series of model inverse coordination complexes composed of one aromatic azine molecule (pyrimidine, pyrazine, 1,2,4-triazine, 1,3,5-triazine, and 1,2,4,5-tetrazine) and two SnX₄ (X = F, Cl, Br, I) molecules has been investigated using quantum chemical calculations. These 1:2 complexes demonstrate a rare structural motif─as evidenced by the Cambridge Structural Database (CSD)─in which a single "naked" azine center forms two N→Sn coordinate bonds simultaneously. Calculations reveal that the two bonds influence one another and, consequently, the 1:2 complexes exhibit longer N→Sn bonds and weaker interactions between the azine and SnX₄ fragments than the corresponding 1:1 conventional complexes. Thus, the studied inverse coordination complexes are characterized by negative cooperative effects (or anticooperativity) between their N→Sn bonds. This conclusion is supported by an occurrence of the destabilizing three-body nonadditive contribution to the total interaction energy calculated at the CCSD(T)/CBS level of theory. The origin of the anticooperativity has been unveiled by the analysis of electron charge distribution and the fundamental physical nature of individual many-body contributions to the total interaction energy. Overall, this work shows how cooperative effects, together with the proper choice of azine center, can modulate the strength of N→Sn bonds in tin(IV) inverse coordination complexes.

PMID:
42402215
Bibliographic data and abstract were imported from PubMed on 06 Jul 2026.

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