How reliable are GIAO calculations of 1H and 13C NMR chemical shifts? A statistical analysis and empirical corrections at DFT (PBE/3z) level

2011 ◽  
Vol 32 (9) ◽  
pp. 1993-1997 ◽  
Author(s):  
Evgeniy Yu. Pankratyev ◽  
Artur R. Tulyabaev ◽  
Leonard M. Khalilov
Keyword(s):  
Statistical Analysis ◽  
13C Nmr ◽  
Chemical Shifts ◽  
1H And 13C Nmr ◽  
Nmr Chemical Shifts ◽  
13C Nmr Chemical Shifts ◽  
Giao Calculations ◽  
Empirical Corrections

Determination of second-order association constants by global analysis of 1H and 13C NMR chemical shifts.

Steroids ◽  
2003 ◽  
Vol 68 (1) ◽  
pp. 43-53 ◽  
Author(s):  
Wajih Al-Soufi ◽  
Pedro Ramos Cabrer ◽  
Aida Jover ◽  
Rosane M. Budal ◽  
José Vázquez Tato
Keyword(s):  
13C Nmr ◽  
Chemical Shifts ◽  
Global Analysis ◽  
Association Constants ◽  
Second Order ◽  
1H And 13C Nmr ◽  
Nmr Chemical Shifts ◽  
13C Nmr Chemical Shifts

Assignment of 1H and 13C NMR chemical shifts of a d-mannan composed of α-(1 → 2) and α-(1 → 6) linkages obtained from Candida kefyr IFO 0586 strain

1995 ◽  
Vol 267 (2) ◽  
pp. 299-306 ◽  
Author(s):  
Hidemitsu Kobayashi ◽  
Masahiko Watanabe ◽  
Mariko Komido ◽  
Kyoko Matsuda ◽  
Tomoko Ikeda-Hasebe ◽  
...  
Keyword(s):  
13C Nmr ◽  
Chemical Shifts ◽  
1H And 13C Nmr ◽  
Nmr Chemical Shifts ◽  
13C Nmr Chemical Shifts ◽  
Candida Kefyr

scholarly journals 1H and 13C NMR spectral assignments of an amino acid-coumarin hybrid

2013 ◽  
Vol 11 (1) ◽  
pp. 101-107
Author(s):  
Vidoslav Dekic ◽  
Biljana Dekic ◽  
Niko Radulovic
Keyword(s):  
Spectral Analysis ◽  
Amino Acid ◽  
13C Nmr ◽  
Chemical Shifts ◽  
1H And 13C Nmr ◽  
Nmr Chemical Shifts ◽  
13C Nmr Chemical Shifts ◽  
Complete Assignment ◽  
Acid Derivate ◽  
Coumarin Amino Acid

Synthesis and detailed spectral analysis of a new 4-substituted coumarin-amino acid derivate are presented in this paper. A new glycine derivate of (3-nitro-2-oxo-2H-chromen-4-yl)amino]acetate was prepared by condensation of 4-chloro-3-nitrocoumarin and ethyl glycinate hydrochloride. The complete assignment of 1H and 13C NMR chemical shifts of the synthesized compound was carried out by the aid of a combination of 1D (1H and 13C NMR) and 2D (1H-1H-COSY, NOESY, HSQC and HMBC) NMR experiments.

Sign in / Sign up

Export Citation Format

Share Document