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Ab initio calculation of 1H and 13C NMR shielding constants in solid acetylene

✍ Scribed by Magdalena Pecul; Karol Jackowski; Krzysztof Wozniak; Joanna Sadlej

Book ID
104357844
Publisher
Elsevier Science
Year
1997
Tongue
English
Weight
102 KB
Volume
8
Category
Article
ISSN
0926-2040

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✦ Synopsis

Ε½

. Ε½ . 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 decreases and that of the protons increases. The influence of intermolecular interactions on the 13 C shielding constant is non-additive. The GIAO approach at the HF level is sufficiently sensitive to differentiate between the two polymorphic forms of acetylene. q 1997 Elsevier Science B.V.

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Ab initio calculation of NMR shielding i
Ab initio calculation of NMR shielding in phosphaalkenes Xβ€”PCY2
✍ A. B. Rozhenko; W. W. Schoeller; M. I. Povolotskii πŸ“‚ Article πŸ“… 1999 πŸ› John Wiley and Sons 🌐 English βš– 158 KB πŸ‘ 2 views

31 P and 13 C chemical shielding values, iso , were calculated for a series of phosphaalkenes X-P CY 2 with a variety of substituents such as X H, CH 3 , F, Cl, Br, OH, NH 2 , PH 2 , SiH 3 , CN and Y H, CH 3 , NH 2 , SiH 3 , using the GIAO procedure at the RHF/6-311 C G(d,p) and RHF/6-311 C G(2d,