State of the art and perspectives in the application of quantum chemical prediction of1H and13C chemical shifts and scalar couplings for structural elucidation of organic compounds

2016 ◽  
Vol 55 (1) ◽  
pp. 29-32 ◽  
Author(s):  
Armando Navarro-Vázquez
Keyword(s):  
Organic Compounds ◽  
Quantum Chemical ◽  
State Of The Art ◽  
Chemical Shifts ◽  
Structural Elucidation ◽  
Scalar Couplings

scholarly journals Real-time prediction of 1H and 13C chemical shifts with DFT accuracy using a 3D graph neural network

2021 ◽  
Author(s):  
Yanfei Guan ◽  
S. V. Shree Sowndarya ◽  
Liliana C. Gallegos ◽  
Peter C. St. John ◽  
Robert S. Paton
Keyword(s):  
Neural Network ◽  
Real Time ◽  
Quantum Chemical ◽  
Organic Molecules ◽  
Chemical Shifts ◽  
13C Chemical Shifts ◽  
Time Prediction ◽  
Nmr Data ◽  
Proton Chemical Shifts

From quantum chemical and experimental NMR data, a 3D graph neural network, CASCADE, has been developed to predict carbon and proton chemical shifts. Stereoisomers and conformers of organic molecules can be correctly distinguished.

Structural Characterization of Natural Products By Means of Quantum Chemical Calculations of NMR Parameters: New insights

2021 ◽  
Author(s):  
Fabio Luiz Paranhos Costa ◽  
Ana Carolina Ferreira de Albuquerque ◽  
Rodolfo Goetze Fiorot ◽  
Luciano Morais Lião ◽  
Lucas Haidar Martorano ◽  
...  
Keyword(s):  
Natural Products ◽  
Structural Characterization ◽  
Quantum Chemical ◽  
Chemical Shifts ◽  
Coupling Constants ◽  
Spin Coupling ◽  
Nmr Parameters ◽  
Spin Coupling Constants ◽  
Spin Spin Coupling

The calculation of NMR parameters for natural products was pioneered by Bifulco and coworkers in 2002. Since then, modelling 1H and 13C chemical shifts and spin-spin coupling constants for this...

State-of-the-Art in the Measurement of Volatile Organic Compounds Emitted from Building Products: Results of European Interlaboratory Comparison

Indoor Air ◽  
1999 ◽  
Vol 9 (2) ◽  
pp. 103-116 ◽  
Author(s):  
Maurizio Bortoli ◽  
Stylianos Kephalopoulos ◽  
Severine Kirchner ◽  
Herbert Schauenburg ◽  
Henk Vissers
Keyword(s):  
Volatile Organic Compounds ◽  
Organic Compounds ◽  
Interlaboratory Comparison ◽  
State Of The Art ◽  
Building Products ◽  
Volatile Organic
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