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Evaluation of 13C NMR spectra of cyclopropenyl and cyclopropyl acetylenes by theoretical calculations

โœ Scribed by Ananikov, Valentine

Book ID
111487724
Publisher
Walter de Gruyter GmbH
Year
2004
Tongue
English
Weight
349 KB
Volume
2
Category
Article
ISSN
2391-5420

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Ab initio calculation of 1H and 13C NMR
Ab initio calculation of 1H and 13C NMR shielding constants in solid acetylene
โœ Magdalena Pecul; Karol Jackowski; Krzysztof Wozniak; Joanna Sadlej ๐Ÿ“‚ Article ๐Ÿ“… 1997 ๐Ÿ› Elsevier Science ๐ŸŒ English โš– 102 KB

## ลฝ . ลฝ . The gauge-independent atomic orbital GIAO method has been used within the coupled Hartree-Fock CHF approximation to compute 1 H and 13 C NMR shielding constants for solid acetylene. As the amount of surrounding crystal lattice is increased, the shielding anisotropy of the carbon nuclei