Quantum Mechanical Calculations of Conformationally Relevant 1 H and 13 C NMR Chemical Shifts of Calixarene Systems
β Scribed by Bifulco, Giuseppe; Gomez-Paloma, Luigi; Riccio, Raffaele; Gaeta, Carmine; Troisi, Francesco; Neri, Placido
- Book ID
- 126783933
- Publisher
- American Chemical Society
- Year
- 2005
- Tongue
- English
- Weight
- 257 KB
- Volume
- 7
- Category
- Article
- ISSN
- 1523-7060
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π SIMILAR VOLUMES
Geometry optimization and GIAO (gauge including atomic orbitals) (13)C NMR chemical shift calculations at Hartree-Fock level, using the 6-31G(d) basis set, are proposed as a tool to be applied in the structural characterization of new organic compounds, thus providing useful support in the interpret
Quantum chemical calculations at mPW1PW91 level, with full geometry optimization, using the 6-31g(d) basis set, and GIAO (gauge including atomic orbitals) 13 C NMR chemical shifts using the 6-31g(d,p) basis set, are here utilized as a support to define the configurational features of the natural pro