Nucleus-independent chemical shift evaluation for bezo- and dibenzo-fused pyrrole, furan and thiophene derivatives

摘要

Aromaticity of pyrrole, indole, isoindole, indolizine, carbazole, furan, benzofuran, isobenzofuran, dibenzofuran, thiophene, benzothiophene, benzo[c]thiophene and dibenzothiophene has been examined via their nucleus-independent chemical shift values (NICS(0) and NICS(1)) calculated at GIAO-HF/6-31G~*//B3LYP/6-31G~* and GIAO-HF/6-31 + G~*//B3LYP/6-31G~* levels.