Ab initio and experimental study of NMR coupling constants in bicyclo[1.1.1]pentane
The different dependences of NMR spin-spin coupling constants of a medium-sized molecule on the quality of the ground-state wavefunction is studied using three different basis sets of increasing size, namely, 6-31G, 6-31G* and 6-31G**. Calculations of the Fermi contact terms were also carried out us...
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| Autores principales: | , , , , , , , |
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| Formato: | JOUR |
| Acceso en línea: | http://hdl.handle.net/20.500.12110/paper_09565000_v91_n22_p4031_Lazzeretti |
| Aporte de: |
| Sumario: | The different dependences of NMR spin-spin coupling constants of a medium-sized molecule on the quality of the ground-state wavefunction is studied using three different basis sets of increasing size, namely, 6-31G, 6-31G* and 6-31G**. Calculations of the Fermi contact terms were also carried out using partially uncontracted s and p atomic orbitals with the same exponents as those of the 6-31G basis set. Bicyclo[1.1.1]pentane was chosen as a model compound; it was synthesized for the measurement of several couplings as part of this work in order to compare theoretical results with experimental values. The through-space transmission of couplings via the interaction of rear lobes of orbitals inside the bicyclic cage were studied with the IPPP approach using the above basis sets. |
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