Ab Initio Calculations of Conformational Effects on 13C NMR Spectra of Amorphous Polymers

1997 ◽  
Author(s):  
R. Born ◽  
H. W. Spiess
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
13C Nmr ◽  
Nmr Spectra ◽  
Amorphous Polymers ◽  
13C Nmr Spectra ◽  
Conformational Effects

Syntheses, geometry optimization, and electronic structure of N-and C-substituted benzonaphthyridines

2006 ◽  
Vol 60 (1) ◽  
Author(s):  
M. Deska ◽  
W. Śliwa
Keyword(s):  
Electronic Structure ◽  
Ab Initio ◽  
13C Nmr ◽  
Effective Charge ◽  
Nmr Spectra ◽  
Geometry Optimization ◽  
13C Nmr Spectra ◽  
Derivatives Of ◽  
Hydroxyethyl Group

AbstractSynthesis of N-and C-substituted derivatives of benzo[h][1,6]naphthyridine, bearing 2-hydroxyethyl group has been made by quaternization reaction and by condensation of corresponding methylbenzonaphthyridines with formaldehyde. For six derivatives of isomeric benzo[c][1,5]-, benzo[h][1,6]-, and benzo[f][1,7]naphthyridines the 13C NMR spectra are discussed.For ten compounds the geometry was optimized with the AM1 and, in one case also with the ab initio 6–31G method; their effective charge values have also been calculated.

13C NMR spectra of some symmetrically 2,2′-disubstituted stilbenes: conjugational and conformational effects

1992 ◽  
Vol 267 ◽  
pp. 405-410 ◽  
Author(s):  
Dražen Vikić-Topić ◽  
Mladen Mintas ◽  
Nenad Raos
Keyword(s):  
13C Nmr ◽  
Nmr Spectra ◽  
13C Nmr Spectra ◽  
Conformational Effects

Ab initio SCF GIAO/NMR study of 1H and 13C NMR spectra of furan-2-carboxaldehyde isomers

1998 ◽  
Vol 432 (2) ◽  
pp. 121-127 ◽  
Author(s):  
P.J. Ortiz ◽  
E.M. Evleth ◽  
L.A. Montero
Keyword(s):  
Ab Initio ◽  
13C Nmr ◽  
Nmr Spectra ◽  
13C Nmr Spectra ◽  
1H And 13C Nmr ◽  
Nmr Study
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