Structural versatility of the quasi-aromatic Möbius type zinc(<scp>ii</scp>)-pseudohalide complexes – experimental and theoretical investigations

Mitoraj, Mariusz P.; Afkhami, Farhad Akbari; Mahmoudi, Ghodrat; Khandar, Ali Akbar; Gurbanov, Atash V.; Zubkov, Fedor I.; Waterman, Rory; Babashkina, Maria G.; Szczepanik, Dariusz W.; Jena, Himanshu Sekhar; Safin, Damir A.

doi:10.1039/c9ra05276c

Cited by 10 publications

(1 citation statement)

References 63 publications

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“…This was further illustrated by Fernández et al [67] . in metallabenzenes, Mahmoudi and co‐workers [68,69] in Möbius metal chelates, and Szczepanik et al [15] . in metallacycles.…”

Section: Resultsmentioning

confidence: 79%

Interplay of Hückel and Möbius Aromaticity in Metal‐Metal Quintuple Bonded Complexes of Cr, Mo, and W with Amidinate Ligand: Ab initio DFT and Multireference Analysis**

Patra

Mondal

2020

ChemPhysChem

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The aromaticity of metal‐metal quintuple bonded complexes of the type M2L2 (M=Cr, Mo, and W; L=amidinate) are studied employing gauge including magnetically induced ring current (GIMIC) analysis and electron density of delocalized bonds (EDDB). It is found that the complexes possess two types of aromaticity: i) Hückel aromaticity through delocalization of ligand π electrons with metal‐metal δ‐bond‐forming 6 conjugated electrons (4π and 2δ) ring; ii) Craig‐Möbius aromaticity through delocalization of π electrons of both the ligands with metal d‐orbitals in Craig type orientation forming 10π electrons ring with a double twist. Extended transition state natural orbital chemical valence (ETS‐NOCV) and canonical molecular orbital natural chemical shielding (CMO‐NCS) analysis confirm the Craig‐Möbius type arrangement of the orbitals. Furthermore, the unprecedented Hückel and Möbius type aromaticity is confirmed from the plot of the current pathways using 3D line integral convolution (3D‐LIC) plots. The metal‐metal bond order also increases down the group as justified from the complete active space self‐consistent field (CASSCF) analysis. Due to an increase in the π and δ electron conjugation, both the Hückel and Möbius aromaticity increase down the group.

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“…This was further illustrated by Fernández et al [67] . in metallabenzenes, Mahmoudi and co‐workers [68,69] in Möbius metal chelates, and Szczepanik et al [15] . in metallacycles.…”

Section: Resultsmentioning

confidence: 79%

Interplay of Hückel and Möbius Aromaticity in Metal‐Metal Quintuple Bonded Complexes of Cr, Mo, and W with Amidinate Ligand: Ab initio DFT and Multireference Analysis**

Patra

Mondal

2020

ChemPhysChem

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The electron density of delocalized bonds (EDDBs) as a measure of local and global aromaticity

Szczepanik

Solà

2021

Aromaticity

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New metal chelate constructed from Ni(NCS)2 and 1,2-diphenyl-1,2-bis((phenyl(pyridin-2-yl)methylene)hydrazono)ethane

Mahmoudi

Zangrando

Frontera

et al. 2020

Inorganica Chimica Acta

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Structural versatility of the quasi-aromatic Möbius type zinc(ii)-pseudohalide complexes – experimental and theoretical investigations

Abstract: Interplay between various types of non-covalent interactions allowed for isolation of rare examples of Zn(ii) based quasi-aromatic Möbius type species.

Cited by 10 publications

References 63 publications

Interplay of Hückel and Möbius Aromaticity in Metal‐Metal Quintuple Bonded Complexes of Cr, Mo, and W with Amidinate Ligand: Ab initio DFT and Multireference Analysis**

Interplay of Hückel and Möbius Aromaticity in Metal‐Metal Quintuple Bonded Complexes of Cr, Mo, and W with Amidinate Ligand: Ab initio DFT and Multireference Analysis**

The electron density of delocalized bonds (EDDBs) as a measure of local and global aromaticity

New metal chelate constructed from Ni(NCS)2 and 1,2-diphenyl-1,2-bis((phenyl(pyridin-2-yl)methylene)hydrazono)ethane

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