In Silico Analysis of the Aromaticity of Some Carbo-Metallabenzenes and Carbo-Dimetallabenzenes (Carbo-mers Proposed from Metallabenzenes).

ABSTRACT: In the current work, we introduce a novel class of molecules termed carbo-metallabenzenes, and their aromaticity has been comprehensively analyzed. The molecules were strategically designed with the insertion of acetylene (C≡C or C₂) units in some selected metallabenzenes. Furthermore, if a second metallic unit is inserted (replacing a sp² carbon) in the carbo-metallabenzenes rings, a new family of carbo-mers is generated, and this second group has been named as carbo-dimetallabenzenes. The primary objective of this work is to ascertain, through various methodologies, whether these newly proposed molecules retain the aromatic characteristics observed in carbo-benzene. The methodologies employed for bond analysis and aromaticity explo

SUBMITTER: Arias-Olivares D 

PROVIDER: S-EPMC10918654 | biostudies-literature | 2024 Mar

REPOSITORIES: biostudies-literature