Abstract
The results of detailed experimental and theoretical study of chemical intra- and intermolecular bonding of salicyl hydrazone complex with SnCl3 are described. The chemical bonding pattern in the crystal and isolated molecule is described in terms of Bader’s “Atoms in Molecules” (AIM) theory. Analysis of AIM charges has revealed that amount of charge transferred from ligand to SnCl3 moiety is equal to ≈ 0.3 e that leads to significant redistribution of bond lengths as compared to other tin(IV) salicyl hydrazonates. Comparison of geometry and characteristics of electron density distribution indicates the weakening of coordination Sn–O and Sn–N bonds in isolated molecule in comparison with crystal up to 10 kcal/mol. This effect was explained by the intermolecular H···Cl bonding. According to the Hirshfeld surface analysis, these interactions have the most pronounced contribution to the crystal packing energy. The significance of the present article lies in both the detailed inspection of the crystal packing effect on the coordination bonds of the tin(IV) atom and intermolecular interactions governing the supramolecular self-assembly of hydrogen-bonded chains by means of specific interactions and π···π stacking.
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The reported study was supported by the Russian Science Foundation (Project 14-13-00884).
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In memoriam: Prof. Oleg V. Shishkin, STC “Institute for Single Crystals”, National Academy of Sciences of Ukraine, member of the Editorial Board of “Structural Chemistry”.
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Supporting Information Available: CIF files, atomic charges and atomic coordinates of optimized structures are available. CCDC 744537 and 1062172 contain crystallographic data for IAM and multipole refinement (DOC 5367 kb)
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Korlyukov, A.A., Shmatkova, N.V., Seifullina, I.I. et al. Understanding the structure of salicyl hydrazone metallocomplexes: crystal structure, AIM and Hirshfeld surface analysis of trichloro-(N-salicylidenebenzoylhydrazinato-N,O,O′)-tin(IV). Struct Chem 27, 25–36 (2016). https://doi.org/10.1007/s11224-015-0612-x
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DOI: https://doi.org/10.1007/s11224-015-0612-x