Density functional theory study of 13C NMR chemical shift of chlorinated compounds

2012 ◽  
Vol 50 (2) ◽  
pp. 106-113 ◽  
Author(s):  
Songqing Li ◽  
Wenfeng Zhou ◽  
Haixiang Gao ◽  
Zhiqiang Zhou
Keyword(s):  
Density Functional Theory ◽  
Chemical Shift ◽  
13C Nmr ◽  
Density Functional ◽  
Density Functional Theory Study ◽  
Nmr Chemical Shift ◽  
Chlorinated Compounds ◽  
Functional Theory

Modeling NMR Chemical Shift:  A Survey of Density Functional Theory Approaches for Calculating Tensor Properties

2005 ◽  
Vol 109 (6) ◽  
pp. 1180-1187 ◽  
Author(s):  
Travis H. Sefzik ◽  
Domenic Turco ◽  
Robbie J. Iuliucci ◽  
Julio C. Facelli
Keyword(s):  
Density Functional Theory ◽  
Chemical Shift ◽  
Density Functional ◽  
Nmr Chemical Shift ◽  
Functional Theory

Isolation and structural elucidation of novel fusicoccan dehydroxypericonicin A from Roussoella sp.

2021 ◽  
Author(s):  
Ayane Hayasaka ◽  
Kazuaki Tanaka ◽  
Masaru Hashimoto
Keyword(s):  
Density Functional Theory ◽  
Chemical Shift ◽  
Dft Calculations ◽  
Absolute Configuration ◽  
13C Nmr ◽  
Density Functional ◽  
Functional Theory ◽  
Spectral Comparison ◽  
Relative Structure ◽  
Chemical Shift Calculations

Abstract A potent antifungal fusicoccane dehydroxypericonicin A (1) was isolated from Roussoella sp. along with known allantofuranone (2). The relative structure of 1 was fully elucidated by NMR spectroscopic manner. The suggested relative structure was confirmed by DFT (density functional theory)-based 13C NMR chemical shift calculations. The absolute configuration was investigated by a spectral comparison of the experimental ECD (electronic circular dichroism) spectrum with that based on the DFT calculations.

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