Effect of substitution on the structures, properties, and aromaticity of 1-H-boratabenzene anion

Article type: Research Article

Authors: Pasdar, Hoda | Ghiasi, Reza

Affiliations: Department of Chemistry, North Tehran Branch, Islamic Azad University,Tehran, Iran | Department of Chemistry, East Tehran Branch, Islamic Azad University, Tehran, Iran

Note: [] Corresponding author. Email: rezaghiasi1353@yahoo.com

Abstract: Molecular geometries of 1-H-boratabenzene anion and mono-substituted derivatives were optimized at the B3LYP/6-31+G** level of theory. Energetic results showed that meta isomers have less stability in meta director groups. Basic measurement of aromatic character derived from structure, and nucleus-independent chemical shifts (NICS) has been considered. NICS values show that meta isomers are the most aromatic for meta directors.

Keywords: aromaticity, 1-H-boratabenzene anion, mono substituted 1-H-boratabenzene anion, nucleus-independent chemical shift (NICS)

DOI: 10.1080/10241220902977653

Journal: Main Group Chemistry, vol. 8, no. 2, pp. 143-150, 2009