Ab initio coupled Hartree-Fock perturbation theory (CHFPT) using large, flexible bases of gaugeless Gaussian orbitals is used to calculate the %i chemical shielding tensors, o,,, of SiH4, Si2H6, SiZH4 and Hr.Si0.'Si2H4 is deshielded with respect to SiH, by an average of 134 ppm and the range of prin
Ab initio calculation of 77Se NMR shielding constants in H2Se and SeF6 and other second-order properties of H2Se
✍ Scribed by J.A Tossell; P Lazzeretti
- Publisher
- Elsevier Science
- Year
- 1988
- Weight
- 413 KB
- Volume
- 80
- Category
- Article
- ISSN
- 0022-2364
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## Abstract In the ^1^H and ^13^C NMR spectra of 1‐(2‐selenophenyl)‐1‐alkanone oximes, the ^1^H, the ^13^C‐3 and ^13^C‐5 signals of the selenophene ring are shifted by 0.1–0.4, 2.5–3.0 and 5.5–6.0 ppm, respectively, to higher frequencies, whereas those of the ^13^C‐1, ^13^C‐2 and ^13^C‐4 carbons ar
In the ^1^H and ^13^C NMR spectra of selenophene‐2‐carbaldehyde azine, the ^1^H‐5, ^13^C‐3 and ^13^C‐5 signals of the selenophene ring are shifted to higher frequencies, whereas those of the ^1^H‐1, ^13^C‐1, ^13^C‐2 and ^13^C‐4 are shifted to lower frequencies on going from the __EE__ to __ZZ__ isom