Molecular structure, vibrational and 13C NMR spectra of two ent-kaurenes spirolactone type diterpenoids rabdosinate and rabdosin B: A combined experimental and density functional methods

2015 ◽  
Vol 135 ◽  
pp. 568-575 ◽  
Author(s):  
Tao Wang ◽  
Xueliang Wang
Keyword(s):  
Molecular Structure ◽  
13C Nmr ◽  
Density Functional ◽  
Nmr Spectra ◽  
13C Nmr Spectra ◽  
Density Functional Methods ◽  
Functional Methods

scholarly journals Density functional theory: 1H and 13C-NMR spectra of some coumarin derivatives

2014 ◽  
Vol 79 (11) ◽  
pp. 1405-1411 ◽  
Author(s):  
Selma Spirtovic-Halilovic ◽  
Mirsada Salihovic ◽  
Snezana Trifunovic ◽  
Suncica Roca ◽  
Elma Veljovic ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
13C Nmr ◽  
Density Functional ◽  
Nmr Spectra ◽  
Chemical Shifts ◽  
13C Nmr Spectra ◽  
Coumarin Derivatives ◽  
Functional Theory ◽  
1H And 13C Nmr ◽  
Isotropic Chemical Shifts

For some synthesized coumarin derivatives, 1H and 13C NMR isotropic chemical shifts and some other molecular properties were calculated using density functional theory. The calculations yield reliable results, that are in good correlation with experimental data. This is a good basis for the collaboration between experimentalists and quantum chemists.

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