๐”– Bobbio Scriptorium
โœฆ   LIBER   โœฆ

Some simple basis sets for accurate 13C chemical shift calculations

โœ Scribed by D.B. Chesnut; C.K. Foley


Publisher
Elsevier Science
Year
1985
Tongue
English
Weight
30 KB
Volume
119
Category
Article
ISSN
0009-2614

No coin nor oath required. For personal study only.


๐Ÿ“œ SIMILAR VOLUMES


Some simple basis sets for accurate 13c
โœ D.B. Chesnut; C.K. Foley ๐Ÿ“‚ Article ๐Ÿ“… 1985 ๐Ÿ› Elsevier Science ๐ŸŒ English โš– 578 KB

Two relauvely simple basis XLS reproduce '"C chemical shirls in small mokules and simple lirst-row hydrides LO an UIXUKI~ comparable IO or bclrer than previous more exlcnsive bases\_ The bases are esse~~tielly u-iple-zela valence sets with one set of d polariza~on functions on heavy atoms and double

Locally dense basis sets for chemical sh
โœ D. B. Chesnut; K. D. Moore ๐Ÿ“‚ Article ๐Ÿ“… 1989 ๐Ÿ› John Wiley and Sons ๐ŸŒ English โš– 950 KB

Calculations of chemical shifts have been carried out using "locally dense" basis sets for the resonant atom of interest, and smaller, attenuated sets on other atoms in the molecule. For carbon, calculations involving a 6-311G(d) triply split valence set with polarization on the resonant atom and 3-

Modified MINDO/3 13C chemical shift calc
โœ D. B. Chesnut; C. Zhang ๐Ÿ“‚ Article ๐Ÿ“… 1988 ๐Ÿ› John Wiley and Sons ๐ŸŒ English โš– 690 KB

Calculations of 13C chemical shifts in some simple hydrocarbons have been carried out using the GIAO approach in the MINDOW semiempirical formalism. In order to achieve reasonable agreement with experiment it is necessary to modify (increase) the vacant orbital energies in the MIND0/3 calculation in

13C NMR chemical shift assignments for s
โœ Alan R. Katritzky; Gordon W. Rewcastle; Luis M. Vazquez De Miguel; Zuoquan Wang ๐Ÿ“‚ Article ๐Ÿ“… 1988 ๐Ÿ› John Wiley and Sons ๐ŸŒ English โš– 317 KB

13C NMR chemical shift assignments have been made for a series of 1-substituted carbazoles, 8-substituted 1.2,3,4-tetrahydrocarbazoles, 1 -substituted benzo[a]carbazoles and 6-substituted dibenzo-[c,g]carbazoles. Single examples were examined of other classes of substituted carbazoles: 3-butylcarbaz

Comparison of different theory models an
โœ Paola Cimino; Luigi Gomez-Paloma; Dario Duca; Raffaele Riccio; Giuseppe Bifulco ๐Ÿ“‚ Article ๐Ÿ“… 2004 ๐Ÿ› John Wiley and Sons ๐ŸŒ English โš– 177 KB

The influence of the calculation method in mimicking experimental (13)C NMR chemical shifts of 15 low-polarity natural products singularly containing 10-20 carbon atoms was investigated by employing different quantum chemistry approaches and basis sets, both in the preliminary geometry optimizations