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Quantum Mechanical Calculations of Conformationally Relevant 1 H and 13 C NMR Chemical Shifts of Calixarene Systems

✍ 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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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

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