๐”– Bobbio Scriptorium
โœฆ   LIBER   โœฆ

Relative Configuration of Natural Products Using NMR Chemical Shifts

โœ Scribed by Wang, Bing; Dossey, Aaron T.; Walse, Spencer S.; Edison, Arthur S.; Merz, Kenneth M.

Book ID
120049994
Publisher
American Chemical Society
Year
2009
Tongue
English
Weight
169 KB
Volume
72
Category
Article
ISSN
0163-3864

No coin nor oath required. For personal study only.

๐Ÿ“œ SIMILAR VOLUMES

Calculation of NMR chemical shifts. III.
Calculation of NMR chemical shifts. III. Configuration interaction effects
โœ H. Fukui ๐Ÿ“‚ Article ๐Ÿ“… 1983 ๐Ÿ› John Wiley and Sons ๐ŸŒ English โš– 226 KB

## Abstract The theory for nuclear shielding including electron correlation effect is derived and applied to the hydrogen fluoride molecule. It is shown that about 20% of the paramagnetic contribution to nuclear shielding at nucleus F is due to electron correlation. Inclusion of electron correlatio

Configurational analysis of the natural
Configurational analysis of the natural product passifloricin A by quantum mechanical 13C NMR GIAO chemical shift calculations
โœ Giuseppe Bifulco; Luigi Gomez-Paloma; Raffaele Riccio ๐Ÿ“‚ Article ๐Ÿ“… 2003 ๐Ÿ› Elsevier Science ๐ŸŒ French โš– 310 KB

Quantum chemical calculations at mPW1PW91 level, with full geometry optimization, using the 6-31g(d) basis set, and GIAO (gauge including atomic orbitals) 13 C NMR chemical shifts using the 6-31g(d,p) basis set, are here utilized as a support to define the configurational features of the natural pro

Structure Validation of Natural Products
Structure Validation of Natural Products by Quantum-Mechanical GIAO Calculations of 13C NMR Chemical Shifts
โœ Giampaolo Barone; Luigi Gomez-Paloma; Dario Duca; Arturo Silvestri; Raffaele Ric ๐Ÿ“‚ Article ๐Ÿ“… 2002 ๐Ÿ› John Wiley and Sons ๐ŸŒ English โš– 178 KB ๐Ÿ‘ 1 views

Geometry optimization and GIAO (gauge including atomic orbitals) (13)C NMR chemical shift calculations at Hartree-Fock level, using the 6-31G(d) basis set, are proposed as a tool to be applied in the structural characterization of new organic compounds, thus providing useful support in the interpret