- 作者: Reza Ghiasi and Neda Yadegari
- 作者服務機構: Department of Chemistry, East Tehran Branch, Islamic Azad University, Tehran, Iran
- 中文摘要: Density functional theory (B3LYP) calculations were performed on the Me and F substituted valence isomeric forms of 1-H-boratabenzene. The calculations revealed that the planar benzene analog is the lowest energy isomer. Its aromaticity is analyzed in the light of the nucleus-independent chemical shift (NICS) and shows that aromaticity increases in F substituted, but decreases in Me substituted. These calculations indicate substitution of BH with BMe and BF doesn’t cause significant variation in bond length.
- 英文摘要: --
- 中文關鍵字: Aromaticity; 1-H-Boratabenzene anion; Mono substituted 1-H-boratabenzene anion; Nucleus independent chemical shift (NICS).
- 英文關鍵字: --