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

2003-10-24
Zora, Metin
Özkan, İlker
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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.
Aromaticity, Nucleus-independent chemical shift, Pyrrole, Furan, Thiophene, NMR, Density functional theory, Gauge-independent atomic orbital, B3LYP
https://hdl.handle.net/11511/31556
Journal of Molecular Structure: THEOCHEM
Graduate School of Natural and Applied Sciences, Article

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Citation Formats
M. Zora and İ. Özkan, “Nucleus-independent chemical shift evaluation for benzo- and dibenzo-fused pyrrole, furan and thiophene derivatives,” Journal of Molecular Structure: THEOCHEM, pp. 157–162, 2003, Accessed: 00, 2020. [Online]. Available: https://hdl.handle.net/11511/31556.
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