✦ LIBER ✦

Ab Initio calculation of 19F NMR chemical shielding for alkaline-earth-metal fluorides

✍ Scribed by Shu-Hui Cai; Ztang Chen; Xin Lu; Zw-Wei Chen; Hui-Lin Wan

Publisher: John Wiley and Sons
Year: 2010
Tongue: English
Weight: 389 KB
Volume: 19
Category: Article
ISSN: 0256-7660
DOI: 10.1002/cjoc.20010191204

No coin nor oath required. For personal study only.

📜 SIMILAR VOLUMES

ChemInform Abstract: Ab initio Methods f

ChemInform Abstract: Ab initio Methods for the Calculation of NMR Shielding and Indirect Spin—Spin Coupling Constants

✍ Trygve Helgaker; Michal Jaszunski; Kenneth Ruud 📂 Article 📅 2010 🏛 John Wiley and Sons ⚖ 25 KB 👁 2 views

13C chemical shift tensors and secondary

13C chemical shift tensors and secondary structure of poly-L-alanine by solid-state two-dimensional spin-echo NMR and ab initio chemical shielding calculation

✍ Naoki Asakawa; Masatoshi Takenoiri; Daisuke Sato; Minoru Sakurai; Yoshio Inoue 📂 Article 📅 1999 🏛 John Wiley and Sons 🌐 English ⚖ 180 KB 👁 2 views

Analyses of 13C chemical shielding tensors for powder samples of a-helix-rich poly-L-alanine (pALA) and the mechanically stretched b-sheet pALA Ðlms were performed by solid-state two-dimensional spin-echo (2DSE) NMR spectroscopy. From the iterative Ðtting of 2DSE spectra with spectrum simulations, i

Ab initio calculation of the 31P NMR shi

Ab initio calculation of the 31P NMR shielding tensor for the series POaFb−(2a+b−5), a+b=4 and for HPO42−

✍ J.A. Tossell; Paolo Lazzeretti 📂 Article 📅 1987 🏛 Elsevier Science 🌐 English ⚖ 313 KB

Ab initio coupled Hartree-Fock perturbation theory (CHFPT) calculations on PO:-, POgF2-, POzF, , PFsO, PF: and HPOi-using large polarized Gaussian bases satisfactorily reproduce experimental trends in ,'P magnetic shielding anisotropies. Accurate evaluation of the shielding tensor for HPOj-requires

Ab Initio ECP/DFT Calculation and Interp

Ab Initio ECP/DFT Calculation and Interpretation of Carbon and Oxygen NMR Chemical Shift Tensors in Transition-Metal Carbonyl Complexes

✍ Martin Kaupp; Vladimir G. Malkin; Olga L. Malkina; Dennis R. Salahub 📂 Article 📅 1996 🏛 John Wiley and Sons 🌐 English ⚖ 818 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