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Calculated and Experimental NMR Chemical Shifts of p -Menthane-3,9-diols. A Combination of Molecular Dynamics and Quantum Mechanics to Determine the Structure and the Solvent Effects

✍ Scribed by Casanovas, Jordi; Namba, Adriana M.; León, Salvador; Aquino, Gilberto L. B.; da Silva, Gil Valdo José; Alemán, Carlos


Book ID
120178211
Publisher
American Chemical Society
Year
2001
Tongue
English
Weight
187 KB
Volume
66
Category
Article
ISSN
0022-3263

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Solvent Effect on the NMR Chemical Shiel
✍ Dr. Vladimir G. Malkin; Dr. Olga L. Malkina; Dr. Gerold Steinebrunner; Dr. Hansp 📂 Article 📅 1996 🏛 John Wiley and Sons 🌐 English ⚖ 699 KB

The solvent effect on the NMR chemical shielding in liquid water is calculated from a combination of molecular dynamics simulations and quantum chemical calculations for protons and 1 7 0 . The simulations are performed with three different potentials, ab initio as well as empirical ones, to study t