✦ LIBER ✦

Ab initio study of halogenated diphenyl ethers. NMR chemical shift prediction

✍ Scribed by Jussi Eloranta; Jiwei Hu; Reijo Suontamo; Erkki Kolehmainen; Juha Knuutinen

Publisher: John Wiley and Sons
Year: 2000
Tongue: English
Weight: 76 KB
Volume: 38
Category: Article
ISSN: 0749-1581
DOI: 10.1002/1097-458x(200012)38:12<987::aid-mrc767>3.0.co;2-1

No coin nor oath required. For personal study only.

📜 SIMILAR VOLUMES

ChemInform Abstract: Ab initio Calculati

ChemInform Abstract: Ab initio Calculations of the NMR Chemical Shift

✍ A. C. DE DIOS 📂 Article 📅 2010 🏛 John Wiley and Sons ⚖ 24 KB 👁 2 views

Ab-initio Study of NMR Chemical Shifts o

Ab-initio Study of NMR Chemical Shifts of Water Under Normal and Supercritical Conditions

✍ Daniel Sebastiani; Michele Parrinello 📂 Article 📅 2002 🏛 John Wiley and Sons 🌐 English ⚖ 113 KB 👁 2 views

We present a theoretical investigation of the hydrogen nuclear magnetic resonance (NMR) chemical shift and the magnetic susceptibility of normal and supercritical water using a recently developed ab initio approach in the framework of density functional perturbation theory. The results are in very g

Ab initio prediction of15N-NMR chemical

Ab initio prediction of15N-NMR chemical shift in ?-boron nitride based on an analysis of connectivities

✍ Gastreich, Marcus; Marian, Christel M. 📂 Article 📅 1998 🏛 John Wiley and Sons 🌐 English ⚖ 271 KB 👁 2 views

Hydrogen-saturated cut-outs of hexagonal boron nitride have been used to model the solid state. Model compounds have been geometry optimized by means of density functional theory, whereas chemical shift calculations have been carried out at the coupled-perturbed Hartree᎐Fock level Ž . of theory empl

Ab initio IGLO studies of the conformati

Ab initio IGLO studies of the conformational dependences of 13C NMR chemical shifts and α-through ε-substituent effects in 1-substituted pentanes

✍ Michael Barfield 📂 Article 📅 1998 🏛 John Wiley and Sons 🌐 English ⚖ 411 KB 👁 2 views

Ab initio IGLO (individual gauge for localized molecular orbital) methods of SCF-MO theory were used to extend studies of the conformational dependences of isotropic 13C NMR chemical shifts to n-hexane and three 1-substituted pentanes (X \ CN, OH, F). Isotropic shifts were obtained as a func-XCH 2 C

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

Determination of the Relative Stereochem

Determination of the Relative Stereochemistry of Flexible Organic Compounds by Ab Initio Methods: Conformational Analysis and Boltzmann-Averaged GIAO 13C NMR Chemical Shifts

✍ Giampaolo Barone; Dario Duca; Arturo Silvestri; Luigi Gomez-Paloma; Raffaele Ric 📂 Article 📅 2002 🏛 John Wiley and Sons 🌐 English ⚖ 113 KB 👁 1 views