๐”– Bobbio Scriptorium
โœฆ   LIBER   โœฆ

The importance of multicenter integrals in semiempirical calculations of nuclear spin-spin coupling constants. 2. Anisotropic coupling

โœ Scribed by J.C Facelli; M Barfield

Publisher
Elsevier Science
Year
1984
Weight
784 KB
Volume
59
Category
Article
ISSN
0022-2364

No coin nor oath required. For personal study only.

๐Ÿ“œ SIMILAR VOLUMES

The Calculation of Indirect Nuclear Spin
The Calculation of Indirect Nuclear Spinโ€“Spin Coupling Constants in Large Molecules
โœ Mark A. Watson; Paweล‚ Saล‚ek; Peter Macak; Michaล‚ Jaszuล„ski; Trygve Helgaker ๐Ÿ“‚ Article ๐Ÿ“… 2004 ๐Ÿ› John Wiley and Sons ๐ŸŒ English โš– 372 KB ๐Ÿ‘ 1 views

## Abstract We present calculations of indirect nuclear spinโ€“spin coupling constants in large molecular systems, performed using density functional theory. Such calculations, which have become possible because of the use of linearโ€scaling techniques in the evaluation of the Coulomb and exchangeโ€cor

Self-consistent perturbation theory calc
Self-consistent perturbation theory calculations of nuclear spin coupling constants in thiophenes
โœ V. Galasso ๐Ÿ“‚ Article ๐Ÿ“… 1973 ๐Ÿ› Elsevier Science ๐ŸŒ English โš– 198 KB

The rmg proton-proton couplmg constants of thlophene and 14 monosubstltuted derrvatwes have been calculated usmg the perturbed SCF INDO method The results reproduce satlsfactorlly signs, magmtudes and some trends of the experunental values, but the mternal order of long-range constants In the 3-subs