Theoretical calculations on C30H12 bowl-shaped hydrocarbons: NMR shielding constants, stability, and aromaticity
✍ Scribed by Ferrer, Santiago Melchor; Molina, Jose Molina
- Publisher
- John Wiley and Sons
- Year
- 1999
- Tongue
- English
- Weight
- 228 KB
- Volume
- 20
- Category
- Article
- ISSN
- 0192-8651
No coin nor oath required. For personal study only.
✦ Synopsis
Density Functional Theory DFT calculations at the B3LYPr6-31G U level have been performed on four bowl-shaped polyaromatic Ž . Ž . Ž . hydrocarbons of C H molecular formula 1᎐4 showing C 1 , C 2 and 4 , 30 12 3 2 v
Ž . and C 3 symmetries. The geometrical and electronic properties of the 2 h compounds studied have been analyzed to explain their relative stability. NMR chemical shifts parameters for the atoms and Nucleus Independent Chemical Ž .
13 Shifts NICSs for the rings were calculated using the GIAO method. The C and 1 H chemical shifts calculated are in very good agreement with the experimental data.