Internal Rotation, Quadrupole Coupling, and Structure of (CH3)3SiCl Studied by Microwave Spectroscopy and ab Initio Calculation

2002 ◽  
Vol 216 (2) ◽  
pp. 437-446 ◽  
Author(s):  
I Merke ◽  
W Stahl ◽  
S Kassi ◽  
D Petitprez ◽  
G Wlodarczak
Keyword(s):  
Ab Initio ◽  
Internal Rotation ◽  
Ab Initio Calculation ◽  
Microwave Spectroscopy ◽  
Quadrupole Coupling

Nuclear quadrupole coupling tensors for hydrazine, methylhydrazine, and 1,2-dimethylhydrazine as determined by microwave spectroscopy and ab initio calculation

1987 ◽  
Vol 91 (4) ◽  
pp. 828-834 ◽  
Author(s):  
Kaoru. Yamanouchi ◽  
Shigeki. Kato ◽  
Keiji. Morokuma ◽  
Masaaki. Sugie ◽  
Harutoshi. Takeo ◽  
...  
Keyword(s):  
Ab Initio ◽  
Ab Initio Calculation ◽  
Microwave Spectroscopy ◽  
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.

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