期刊
JOURNAL OF MOLECULAR STRUCTURE
卷 1235, 期 -, 页码 -出版社
ELSEVIER
DOI: 10.1016/j.molstruc.2021.130155
关键词
Iron(II); Azide; DFT; Non-covalent interactions; Hirshfeld surfaces; NBO analysis
资金
- Algerian Ministere de l'Enseignement Superieur et de la Recherche Scientifique (MESRS)
- Direction Generale de la Recherche Scientifique et du Developpement Technologique (DGRSDT)
- UniversiteFerhat Abbas Setif 1
- Spanish MICCIN [RYC-2017-22853]
- Spanish Structures of Excellence Maria de Maeztu program [MDM-2017-0767]
- Spanish MICINN [PID2019-109119GA-I00]
The study reports the solvothermal synthesis and structural characterization of a new high-spin iron(II) complex, which crystallizes in a triclinic space group with centrosymmetry and sheet-like stacking structure. The Fe-N distances indicate a high-spin configuration. Through Hirshfeld surface analysis and computational tools, non-covalent interactions in the crystal structure were studied.
The solvothermal synthesis and structural characterization of the new high-spin iron(II) complex trans,trans,trans-[bis(azido)bis(4-amino-3,5-bis(2-pyridyl)-1,2,4-triazole)iron(II)] is reported. The complex crystallizes in the triclinic space group P (i) over bar with Z = 1, a = 6.6648(3) angstrom, b = 8.4012(3) angstrom, c = 11.7970(5) angstrom, alpha = 85.063(2)degrees, beta= 95.063(2)degrees, gamma = 98.5080(10)degrees. It is centrosymmetric with mutually trans pairs of azido, pyridyl and triazole N atoms, the Fe-N distances indicate a high-spin configuration. A combination of N-H center dot center dot center dot N hydrogen bonds and pi center dot center dot center dot pi stacking interactions generates a sheet structure in which the shortest Fe center dot center dot center dot Fe distance is 6.6648(3) angstrom. Hirshfeld surface analysis has been performed for visualizing, exploring and quantifying intermolec-ular interactions that stabilize the crystal packing of the complex. Non-covalent interactions present in the crystal structure have also been analysed by means of computational tools. The interaction energies associated with the different interaction topologies were calculated and QTAIM and NBO analyses were applied to study the origin and nature of the attractive forces. (C) 2021 Elsevier B.V. All rights reserved.
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