HH, CH, and CC NMR spin-spin coupling constants calculated by the FP-INDO method for aromatic hydrocarbons
✍ Scribed by S.A.T Long; J.D Memory
- Publisher
- Elsevier Science
- Year
- 1978
- Weight
- 319 KB
- Volume
- 29
- Category
- Article
- ISSN
- 0022-2364
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📜 SIMILAR VOLUMES
## Abstract Alterations have been introduced in the semi‐empirical INDO parameters in order to study their influence on the Fermi contact term of the indirect spin–spin coupling constants as calculated by the finite perturbation theory (FPT). For this purpose a set of molecules containing hydrogen,
## Abstract __Ab initio__ equation‐of‐motion coupled cluster calculations have been carried out to evaluate one‐, two‐, and three‐bond ^13^C^13^C, ^15^N^13^C, ^31^P^13^C coupling constants in benzene, pyridine, pyridinium, phosphinine, and phosphininium. The introduction of N or P heteroatoms in