The problem of structural analysis of organic molecules according to the NMR spectra in terms of the theory of moments and its solution by the methods of image recognition theory

1972 ◽  
Vol 21 (1) ◽  
pp. 84-87
Author(s):  
A. V. Kessenikh ◽  
L. N. Drozdov-Tikhomirov ◽  
L. A. Belorusskii
Keyword(s):  
Structural Analysis ◽  
Image Recognition ◽  
Nmr Spectra ◽  
Organic Molecules ◽  
Recognition Theory

scholarly journals Computer-assisted structural analysis of organic compounds from 13C-NMR spectra.

1994 ◽  
Vol 43 (7) ◽  
pp. 517-524
Author(s):  
Keiji SAITO ◽  
Yoshiaki ISHIDA ◽  
Tokio OOSHIMA
Keyword(s):  
Structural Analysis ◽  
Organic Compounds ◽  
13C Nmr ◽  
Nmr Spectra ◽  
Computer Assisted ◽  
13C Nmr Spectra

Estimation of C13 NMR spectra of organic molecules with the SpecInfo system

1993 ◽  
Vol 19 (2) ◽  
pp. 233-241 ◽  
Author(s):  
Dorothea Redeker ◽  
Marzia Ballabio ◽  
Daniela Borghi ◽  
Edoardo Martinelli
Keyword(s):  
Nmr Spectra ◽  
Organic Molecules

Structural analysis of lanthanum-containing battery materials using 139La solid-state NMR

2011 ◽  
Vol 89 (9) ◽  
pp. 1105-1117 ◽  
Author(s):  
Leigh Spencer ◽  
Eric Coomes ◽  
Eric Ye ◽  
Victor Terskikh ◽  
Adam Ramzy ◽  
...  
Keyword(s):  
Solid State ◽  
Structural Analysis ◽  
Lithium Ion Battery ◽  
Solid State Nmr ◽  
Nmr Spectra ◽  
Lithium Ion ◽  
Atomic Level ◽  
Coupling Constants ◽  
Battery Materials ◽  
Quadrupolar Coupling

139La solid-state NMR spectra, acquired at 21.1 and 11.7 T, have been used to evaluate the structural properties of the lithium ion battery materials, La32Li16Fe6.4O67 and Li3xLa2/3–xTiO3. In particular, atomic-level disorder in the second coordination sphere environment of lanthanum in these materials has been indicated by the observation of a distribution in the asymmetry parameters and the quadrupolar coupling constants derived from experimental NMR spectra, and supported by theoretical calculations. For comparison, 139La NMR has been obtained for the two model compounds La2O3 and LaNbO4, in which there is no atomic-level disorder. Quadrupolar coupling constants in the range of 17 to 59 MHz have been measured, and these values are supported by previous work as well as theoretical predictions performed in CASTEP. It has been shown that 139La NMR is a useful tool for the structural analysis of lithium ion battery materials, and when combined with 7Li MAS NMR and powder X-ray diffraction, can be used to determine the structure of complex solid-state electrolyte and electrode materials.

Negative Ion Mass Spectra of Some Pesticidal Compounds

1971 ◽  
Vol 54 (6) ◽  
pp. 1340-1348 ◽  
Author(s):  
Peter C Rankin
Keyword(s):  
Organic Chemistry ◽  
Structural Analysis ◽  
Characteristic Feature ◽  
Mass Spectra ◽  
Organic Molecules ◽  
Negative Ions ◽  
Negative Ion ◽  
Carbamate Pesticides ◽  
Complex Organic

Abstract A study of the negative ion mass spectra of a number of complex organic molecules (pesticides) was undertaken to determine what information this technique would yield for structural analysis. The simplicity of the negative ion mass spectra was a characteristic feature and the most abundant negative ions in the spectra were assumed to be similar to the stable carbanions postulated in classical organic chemistry. The simplicity of the mass spectra suggested a possible application of the technique to the identification of carbamate pesticides.

Sign in / Sign up

Export Citation Format

Share Document