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INDO calculations of proton chemical shifts

✍ Scribed by Paul A. Dobosh; Paul D. Ellis; Yu-Chung Chou

Publisher
Elsevier Science
Year
1979
Weight
206 KB
Volume
36
Category
Article
ISSN
0022-2364

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πŸ“œ SIMILAR VOLUMES

A simplex optimized INDO calculation of
A simplex optimized INDO calculation of 13C chemical shifts in hydrocarbons
✍ D. B. Chesnut; F. W. Whitehurst πŸ“‚ Article πŸ“… 1980 πŸ› John Wiley and Sons 🌐 English βš– 803 KB

## Abstract The variable‐size simplex optimization method is used to reparametrize the __I__ + __A__ and Ξ² parameters of an INDO approximation to the perturbed Hartree–Fock calculation of ^13^C chemical shifts in hydrocarbons. The absolute shifts for 39 nuclei in a set of molecules containing up to