Assessment of the performance of six indices in predicating the aromaticity of planar porphyrinoids

• Published in: Journal of molecular modeling Vol. 29; no. 3; p. 83
• Main Authors: Ding, Wenjing, Zhang, Zhan, Chen, Xi, Zhan, Chang-guo
• Format: Journal Article
• Language: English
• Published: Berlin/Heidelberg Springer Berlin Heidelberg 01.03.2023; Springer Nature B.V
• Subjects: Anisotropy; Aromaticity; Characterization and Evaluation of Materials; Chemistry; Chemistry and Materials Science; Computer Appl. in Life Sciences; Computer Applications in Chemistry; computer software; Density functional theory; Harmonic oscillators; Heterocyclic compounds; magnetic fields; Magnetic properties; Metal clusters; Molecular Medicine; Molecular structure; NMR; Nuclear magnetic resonance; Original Paper; Porphyrins; prediction; Theoretical and Computational Chemistry; Topology; Porphyrinoids; AICD; MCBO; TIMF; HOMA; Aromaticity indices; NICS; GIMIC

Context and results Aromaticity is a fundamental chemical concept that has been widely used in explaining the reactivity, stability, structure, and magnetic properties of many molecules such as conjugated macrocycles, metal heterocyclic compounds, and certain metal clusters. Porphyrinoids (including...