✦ LIBER ✦

Oxoperoxo Vanadium(V) Complexes of l -Lactic Acid: Density Functional Theory Study of Structure and NMR Chemical Shifts

✍ Scribed by Justino, Licínia L. G.; Ramos, M. Luísa; Nogueira, Fernando; Sobral, Abilio J. F. N.; Geraldes, Carlos F. G. C.; Kaupp, Martin; Burrows, Hugh D.; Fiolhais, Carlos; Gil, Victor M. S.

Book ID: 120200538
Publisher: American Chemical Society
Year: 2008
Tongue: English
Weight: 305 KB
Volume: 47
Category: Article
ISSN: 0020-1669
DOI: 10.1021/ic800405x

No coin nor oath required. For personal study only.

📜 SIMILAR VOLUMES

Investigation of Chemical Shift and Stru

Investigation of Chemical Shift and Structure Relationships in Nucleic Acids Using NMR and Density Functional Theory Methods

✍ Xu, Xiao-Ping; Au−Yeung, Steve C. F. 📂 Article 📅 2000 🏛 American Chemical Society 🌐 English ⚖ 184 KB

Density Functional Theory Study of the S

Density Functional Theory Study of the Structure and 13 C Chemical Shifts of Retinylidene Iminium Salts

✍ Buda, F.; Giannozzi, P.; Mauri, F. 📂 Article 📅 2000 🏛 American Chemical Society 🌐 English ⚖ 214 KB

A Density Functional Theory Study of the

A Density Functional Theory Study of the Structure and Energetics of Zincate Complexes

✍ Smith, Grant D.; Bell, Richard; Borodin, Oleg; Jaffe, Richard L. 📂 Article 📅 2001 🏛 American Chemical Society 🌐 English ⚖ 87 KB

Calculation of ligand NMR chemical shift

Calculation of ligand NMR chemical shifts in transition-metal complexes using ab initio effective-core potentials and density functional theory

✍ Martin Kaupp; Vladimir G. Malkin; Olga L. Malkina; Dennis R. Salahub 📂 Article 📅 1995 🏛 Elsevier Science 🌐 English ⚖ 476 KB

A combination of ab initio effective-core potentials and sum-over-states density functional perturbation theory has been used to calculate 13C NMR chemical shifts in a series of transition-metal organometallic complexes, up to and including sixth-period species. Thus, for the first time both electro

Structure and Bonding of Vanadium(V) Com

Structure and Bonding of Vanadium(V) Complexes with Hydroxyurea in Aqueous Solution: Density Functional Theory Investigations of Isomers and Intramolecular Rearrangements

✍ Vrček, Ivana Vinković; Biruš, Mladen; Bühl, Michael 📂 Article 📅 2007 🏛 American Chemical Society 🌐 English ⚖ 317 KB

Density Functional Study of 17 O NMR Che

Density Functional Study of 17 O NMR Chemical Shift and Nuclear Quadrupole Coupling Tensors in Oxyheme Model Complexes

✍ Kaupp, Martin; Rovira, Carme; Parrinello, Michele 📂 Article 📅 2000 🏛 American Chemical Society 🌐 English ⚖ 120 KB