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Substitute Effect on the Structure, Stability of Valence Isomers and Aromaticity of 1-H-Boratabenzene
Reza Ghiasi,
Neda Yadegari,
Reza Ghiasi
Department of Chemistry, East Tehran Branch, Islamic Azad University, Tehran, Iran
Search for more papers by this authorNeda Yadegari
Young Researchers Club of Islamic Azad University, Tehran, Iran
Search for more papers by this authorReza Ghiasi,
Neda Yadegari,
Reza Ghiasi
Department of Chemistry, East Tehran Branch, Islamic Azad University, Tehran, Iran
Search for more papers by this authorNeda Yadegari
Young Researchers Club of Islamic Azad University, Tehran, Iran
Search for more papers by this authorAbstract
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.
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