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

Azido-mediated intermolecular interactions of transition metal complexes

“…According to the above discussion on the Lewis structures (Scheme 1) and a simplified MO diagram (Fig. 1) of the π system of the azide anion, and assuming that the MEP (Molecular Electrostatic Potential) maps of N 3 –M are similar to those found for NNN-F and NNN-CN 40 (see also Fig. 3 below), it is expected that N α ⋯N β , N γ ⋯N β , c-N α ⋯N β , and c-N β ⋯N γ contacts ( i.e.…”

“…As expected, the MEP map of the monomer is similar to those reported earlier for the related molecules NNN-F and NNN-CN. 40 An electron-poor region of the azide unit is found near the central N β atom, and its shape resembles the π-hole equatorial belt that those covalent inorganic azides exhibit. Such a feature is due to the nodal properties of the occupied n π orbital of the azide ion (Fig.…”

“…Paper PCCP According to the above discussion on the Lewis structures (Scheme 1) and a simplified MO diagram (Fig. 1) of the p system of the azide anion, and assuming that the MEP (Molecular Electrostatic Potential) maps of N 3 -M are similar to those found for NNN-F and NNN-CN 40 (see also Fig. 3 below), it is expected that N a Á Á ÁN b , N g Á Á ÁN b , c-N a Á Á ÁN b , and c-N b Á Á ÁN g contacts (i.e., topologies 2, 5, 7 and 9) might be attractive, since regions of electrostatic potential of opposite sign would be close to each other.…”

“…The molecular electrostatic potentials (MEPs) of the N 3 -X molecules show a p-hole equatorial belt enveloping the N b atom which can electrostatically interact with the lone pairs of an incoming nucleophile. 40 The azido unit can also act as an electron density donor via the lone pair of the N g atom with an H-N moiety to form an intermolecular hydrogen bond. 41 In this work, we aim at studying the intermolecular interactions that terminal azido complexes can establish with each other in their crystalline phases.…”

Importance of non-covalent interactions in a nitrile anion metal-complex based on pyridine ligands: A theoretical and experimental approach

“…As a consequence of their ability to link metal ions in a variety of different ways, pseudohalide and polynitrile anions, either functioning alone or in combination with neutral co-ligands, provide opportunities for the generation of molecular architectures with varying dimensions and topologies. [1][2][3][4][5][6][7][8] For instance, due to the nature of their metal-ligand interactions, complex magnetic behaviors can arise in these systems. 9 Furthermore, the chemical richness of the nitrile anionic ligands allows the emergence of other interesting properties.…”