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Quantum Calculation of Molecular Energies and Energy Gradients in Solution by a Conductor Solvent Model

✍ Scribed by Barone, Vincenzo; Cossi, Maurizio


Book ID
111909115
Publisher
American Chemical Society
Year
1998
Tongue
English
Weight
110 KB
Volume
102
Category
Article
ISSN
1089-5639

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Proton lanthanide-induced shifts (LIS) were measured for Yb(fod),-dibucaine complexes in CDCl, solution. The data were used in conjunction with empirical energy calculations to determine the preferred conformations of dibucaine. The energy calculations and the LIS analysis were in agreement in showi