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Theoretical monitoring of aromaticity induction from noble gases to Borole structure

Year: 2025

Type: article

Abstract: Density functional theory (DFT) calculations were conducted to examine the inductive charge transferring from noble gas (Ng) atoms to borole structure. The calculations indicate that all noble gas atoms especially heavier ones can induce charge to the B atom of the borole structure and decrease its antiaromaticity nature. In-depth, Ng∙∙∙B interaction analyses reveal that the noble gas atoms serve as donor fragments in the formation of Ng∙∙∙B donor-acceptor non-covalent interactions. It has been demonstrated that noble gas atoms can successively form aromaticity induction via interacting with B atom in the borole structure.

Source: Scientific Reports

DOI: 10.1038/s41598-025-91459-1

Authors: Ayda Atri, Morteza Rouhani, Zohreh Mirjafary

Institutions: Islamic Azad University, Tehran, Islamic Azad University, Science and Research Branch

Language: English

Topic: Synthesis and characterization of novel inorganic/organometallic compounds

Subfield: Inorganic Chemistry

Field: Chemistry

Domain: Physical Sciences

Open Access status: gold

Estimated APC paid: $2,690

OpenAlex ID: W4408061901

FWCI: 1.704

Cites: 57

Cited by: 8

Related to: 10