Ab initio calculation of 1H and 13C NMR shielding constants in solid acetylene.
The gauge-independent atomic orbital (GIAO) method has been used within the coupled Hartree-Fock (CHF) approximation to compute 1H and 13C 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 13C shielding constant is non-additive. The GIAO approach at the HF level is sufficiently sensitive to differentiate between the two polymorphic forms of acetylene.
Pecul
M
M
Department of Chemistry, University of Warsaw, Poland.
Jackowski
K
K
Wozniak
K
K
Sadlej
J
J
D000114:Acetylene / Q000737:chemistry*; D016880:Anisotropy; D002244:Carbon / Q000737:chemistry; D055598:Chemical Phenomena; D002627:Chemistry, Physical; D005740:Gases / Q000737:chemistry; D009682:Magnetic Resonance Spectroscopy; D011336:Probability; D012680:Sensitivity and Specificity
D005740:Gases; D002244:Carbon; D000114:Acetylene