Interpretation of Nuclear Quadrupole Coupling in Nitrogen Containing Molecules with Ab Initio Molecular‐Orbital Wavefunctions

1968 ◽  
Vol 49 (12) ◽  
pp. 5354-5361 ◽  
Author(s):  
Chester T. O'Konski ◽  
Tae‐Kyu Ha
Keyword(s):  
Ab Initio ◽  
Molecular Orbital ◽  
Quadrupole Coupling ◽  
Nuclear Quadrupole

14N Nuclear Quadrupole Coupling in Glycyl-Glycine and Related Peptides

1984 ◽  
Vol 39 (11) ◽  
pp. 1108-1111 ◽  
Author(s):  
Michael Palmer
Keyword(s):  
Crystal Structure ◽  
Ab Initio ◽  
Ab Initio Calculation ◽  
Coupling Constants ◽  
Double Zeta ◽  
Quadrupole Coupling ◽  
Aromatic Systems ◽  
Nuclear Quadrupole ◽  
Glycyl Glycine

An ab initio calculation of double zeta quality on glycyl-glycine at the crystal structure yielded nuclear quadrupole coupling constants at the peptide centres very close to experiment; Xzz -3.03, Xyy +2.14, Xxx +0.89 MHz. The first two couplings lie in the local π-direction, and along the C-N bond, respectively. At the NH⊕3 centre the values were less satisfactory, but the (low) positive value of Xzz was obtained, and lies relatively close to the N-C bond. The results suggest that similar calculations may be successful for other H-bonded systems, provided that aromatic systems are not involved.

Ab Initio Study of 2H Nuclear Quadrupole Coupling Constants in Deuterated Crystalline Oxalic Acid Dehydrated Polymorphs

2013 ◽  
Vol 575 (1) ◽  
pp. 188-201 ◽  
Author(s):  
Cuauhtémoc Samaniego ◽  
J. G. Rodríguez-Zavala ◽  
F. J. Tenorio ◽  
R. Flores-Moreno
Keyword(s):  
Oxalic Acid ◽  
Ab Initio ◽  
Coupling Constants ◽  
Ab Initio Study ◽  
Quadrupole Coupling ◽  
Nuclear Quadrupole
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