Journal of Molecular Structure, ( ISI ), Volume (1233), No (1233), Year (2021-6) , Pages (130155-130155)

Title : ( An iron(II) complex of trans, trans, trans-bis(azido)bis(4-amino-3,5- bis(2-pyridyl)-1,2,4-triazole): insight into molecular and supramolecular structures using Hirshfeld surface analysis and DFT studies )

Authors: Zouaoui Setifi , Fatima Setifi , Christopher Glidewell , Diego M. Gil , Alexey V. Kletskov , Jorge Echeverria , Masoud Mirzaei Shahrabi ,

Citation: BibTeX | EndNote

Abstract

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 Pī with Z = 1, a = 6.6648(3) Å, b = 8.4012(3) Å, c= 11.7970(5) Å, α = 85.063(2)°, β = 95.063(2)°, γ = 98.5080(10)°. 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···N hydrogen bonds and ··· stacking interactions generates a sheet structure in which the shortest Fe···Fe distance is 6.6648(3) Å. Hirshfeld surface analysis has been performed for visualizing, exploring and quantifying intermolecular 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.

Keywords

, Iron(II); Azide; DFT; Non, covalent interactions; Hirshfeld surfaces; NBO analysis
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@article{paperid:1083811,
author = {Zouaoui Setifi and Fatima Setifi and Christopher Glidewell and Diego M. Gil and Alexey V. Kletskov and Jorge Echeverria and Mirzaei Shahrabi, Masoud},
title = {An iron(II) complex of trans, trans, trans-bis(azido)bis(4-amino-3,5- bis(2-pyridyl)-1,2,4-triazole): insight into molecular and supramolecular structures using Hirshfeld surface analysis and DFT studies},
journal = {Journal of Molecular Structure},
year = {2021},
volume = {1233},
number = {1233},
month = {June},
issn = {0022-2860},
pages = {130155--130155},
numpages = {0},
keywords = {Iron(II); Azide; DFT; Non-covalent interactions; Hirshfeld surfaces; NBO analysis},
}

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%0 Journal Article
%T An iron(II) complex of trans, trans, trans-bis(azido)bis(4-amino-3,5- bis(2-pyridyl)-1,2,4-triazole): insight into molecular and supramolecular structures using Hirshfeld surface analysis and DFT studies
%A Zouaoui Setifi
%A Fatima Setifi
%A Christopher Glidewell
%A Diego M. Gil
%A Alexey V. Kletskov
%A Jorge Echeverria
%A Mirzaei Shahrabi, Masoud
%J Journal of Molecular Structure
%@ 0022-2860
%D 2021

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