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NMR of 93Nb in ferroelectric LiNbO3

✍ Scribed by R. Kind; H. Gränicher; B. Derighetti; F. Waldner; E. Brun

Publisher
Elsevier Science
Year
1968
Tongue
English
Weight
130 KB
Volume
6
Category
Article
ISSN
0038-1098

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Density-functional computation of 93Nb N
Density-functional computation of 93Nb NMR chemical shifts
✍ Michael Bühl; Bernd Wrackmeyer 📂 Article 📅 2010 🏛 John Wiley and Sons 🌐 English ⚖ 272 KB

93Nb chemical shifts of [NbX6](-) (X = Cl, F, CO), [NbXCl4](-) (X = O, S), Nb2(OMe)10, Cp\*2Nb(κ2-BH4), (Cp\*Nb)2(µ-B2H6)2, CpNb(CO)4, and Cp2NbH3 are computed at the GIAO (gauge-including atomic orbitals)-, BPW91- and B3LYP-, and CSGT (continuous set of gauge transformations)-CAM-B3LYP, -ωB97, and