Study on the global and local aromaticity of BN-Substituted naphthalene analogues

IF 3 3区化学 Q3 CHEMISTRY, PHYSICAL

Computational and Theoretical Chemistry Pub Date : 2025-02-01 DOI:10.1016/j.comptc.2025.115080

Tursunjan Aydan, Ablikim Kerim

引用次数: 0

Abstract

The topological resonance energy (TRE) method was employed to investigate the aromaticity of BN-substituted naphthalene molecules. To study the local aromaticity of the BN-substituted naphthalenes, the bond resonance energy (BRE) and circuit resonance energy (CRE) indices were applied. The Hückel-London ring current (RC) model was used to assess the aromaticity of the individual rings in the BN-substituted naphthalenes. The local aromatic states of the individual rings, as indicated by the BRE and CRE indices, correspond directly with the RC results, which reflect the strength of diatropic currents within those rings.

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来源期刊

Computational and Theoretical Chemistry CHEMISTRY, PHYSICAL-

CiteScore

4.20

自引率

10.70%

发文量

331

审稿时长

31 days

期刊介绍： Computational and Theoretical Chemistry publishes high quality, original reports of significance in computational and theoretical chemistry including those that deal with problems of structure, properties, energetics, weak interactions, reaction mechanisms, catalysis, and reaction rates involving atoms, molecules, clusters, surfaces, and bulk matter.