Electronic Structure, Molecular Electrostatic Potential, and NMR Chemical Shifts in Cucurbit[n]urils (n= 5−8), Ferrocene, and Their Complexes

2008 ◽  
Vol 112 (49) ◽  
pp. 12679-12686 ◽  
Author(s):  
Rahul V. Pinjari ◽  
Shridhar P. Gejji
Keyword(s):  
Electronic Structure ◽  
Electrostatic Potential ◽  
Molecular Electrostatic Potential ◽  
Chemical Shifts ◽  
Nmr Chemical Shifts

Electronic structure and 11B-NMR spectra of nine-vertex heteroboranes: 4-CB8H14, 4-NB8H13, 4-SB8H12 and 4,6-C2B7H13

1981 ◽  
Vol 46 (10) ◽  
pp. 2479-2493 ◽  
Author(s):  
Jiří Dolanský ◽  
Stanislav Heřmánek ◽  
Rudolf Zahradník
Keyword(s):  
Electronic Structure ◽  
Density Matrix ◽  
Nmr Spectra ◽  
Chemical Shifts ◽  
Nmr Chemical Shifts ◽  
Matrix Properties ◽  
11B Nmr

11B-NMR Spectra of 4-CB8H14, 4-NB8H13, 4-SB8H12 and 4,6-C2B7H13 are presented, together with a detailed assignment of individual signals. Correlations of 11B NMR chemical shifts with some STO-3G and CNDO/2 density matrix properties are evaluated. Similarities in the electronic structure and the nature of heteroatom bonding are discussed.

NMR chemical shifts and the electronic structure of lead in lead halides

1989 ◽  
Vol 82 (3) ◽  
pp. 441-453 ◽  
Author(s):  
M Nizam ◽  
M Allavena ◽  
Y Bouteiller ◽  
B.H Suits ◽  
D White
Keyword(s):  
Electronic Structure ◽  
Chemical Shifts ◽  
Nmr Chemical Shifts
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