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Analysis of the aromaticity in extended systems formed from isoelectronic Al4 2− and C4 2+ aromatic clusters

Analysis of the aromaticity in extended systems formed from isoelectronic Al4 2− and C4 2+... Inspired by carbo-benzene and its inorganic analogues, in the current work, the viability of extended systems (called carbomers) formed from aromatic small rings was studied. The aluminum aromatic cluster, Al4 2−, and its isoelectronic carbon analogue, C4 2+, were employed as starting point. The insertion of alkynyl units into the Al–Al and C–C bonds results in the extended molecules named carbomers. These molecules were compared with the global minima structures, which were searched employing the genetic algorithm program, GEGA. The electronic delocalization (aromaticity) of the isomers was studied with the induced magnetic field (B ind). The results showed that global minimum of C12 2+ (formed from C4 2+) was an unexpected diatropic structure which presented a similar magnetic response to the C4 2+ cluster. Also, optical properties of C12 2+ were computed. http://www.deepdyve.com/assets/images/DeepDyve-Logo-lg.png Structural Chemistry Springer Journals

Analysis of the aromaticity in extended systems formed from isoelectronic Al4 2− and C4 2+ aromatic clusters

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Publisher
Springer Journals
Copyright
Copyright © 2018 by Springer Science+Business Media, LLC, part of Springer Nature
Subject
Chemistry; Computer Applications in Chemistry; Physical Chemistry; Theoretical and Computational Chemistry
ISSN
1040-0400
eISSN
1572-9001
DOI
10.1007/s11224-018-1120-6
Publisher site
See Article on Publisher Site

Abstract

Inspired by carbo-benzene and its inorganic analogues, in the current work, the viability of extended systems (called carbomers) formed from aromatic small rings was studied. The aluminum aromatic cluster, Al4 2−, and its isoelectronic carbon analogue, C4 2+, were employed as starting point. The insertion of alkynyl units into the Al–Al and C–C bonds results in the extended molecules named carbomers. These molecules were compared with the global minima structures, which were searched employing the genetic algorithm program, GEGA. The electronic delocalization (aromaticity) of the isomers was studied with the induced magnetic field (B ind). The results showed that global minimum of C12 2+ (formed from C4 2+) was an unexpected diatropic structure which presented a similar magnetic response to the C4 2+ cluster. Also, optical properties of C12 2+ were computed.

Journal

Structural Chemistry – Springer Journals

Published: May 15, 2018

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