Natural chemical shielding analysis of nuclear magnetic resonance shielding tensors from gauge-including atomic orbital calculations

1997 ◽  
Vol 107 (4) ◽  
pp. 1173-1184 ◽  
Author(s):  
Jonathan A. Bohmann ◽  
Frank Weinhold ◽  
Thomas C. Farrar
Keyword(s):  
Nuclear Magnetic Resonance ◽  
Magnetic Resonance ◽  
Atomic Orbital ◽  
Chemical Shielding ◽  
Shielding Tensors ◽  
Nuclear Magnetic

Predicting9Be Nuclear Magnetic Resonance Chemical Shielding Tensors Utilizing Density Functional Theory

2004 ◽  
Vol 126 (44) ◽  
pp. 14651-14658 ◽  
Author(s):  
Paul G. Plieger ◽  
Kevin D. John ◽  
Timothy S. Keizer ◽  
T. Mark McCleskey ◽  
Anthony K. Burrell ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Nuclear Magnetic Resonance ◽  
Magnetic Resonance ◽  
Density Functional ◽  
Chemical Shielding ◽  
Functional Theory ◽  
Shielding Tensors ◽  
Nuclear Magnetic

Use of Replaced Chalcones to Generate a 13C Chemical Shift Staging Factor for Chalcone and Its Derivate

2020 ◽  
Vol 12 (4) ◽  
pp. 464-472
Author(s):  
Thaís F. Giacomello ◽  
Gunar V. da S. Mota ◽  
Antônio M. de J. C. Neto ◽  
Fabio L. P. Costa
Keyword(s):  
Nuclear Magnetic Resonance ◽  
Magnetic Resonance ◽  
Chemical Shift ◽  
Density Functional ◽  
Chemical Shifts ◽  
Atomic Orbital ◽  
Scaling Factor ◽  
Orbital Method ◽  
Beneficial Effects ◽  
Nuclear Magnetic

Chalcones have attracted the attention of researchers for decades, they are biologically classified as secondary metabolites of low molecular weight. These are considered as the precursors of flavonoids and they are widely distributed in plants such as vegetables, fruits, teas and spices. It has been demonstrating that chalcones possess many important bioactivities including properties of antioxidants and other evidence of its potential beneficial effects on health. Chalcone compounds and its derivatives have been showing a growing interest in the therapeutic properties. Nuclear magnetic resonance (NMR) spectroscopy is one of the most important tools for determining the structures of organic molecules. In the work present a 13C Nuclear magnetic resonance chemical shift protocol of chalcones and derivative based on the application of scaling factor with chalcone molecules. This protocol consists of using density functional theory with gauge-including atomic orbital method to calculating 13C chemical shifts and the application of a parameterized scaling factor in order to ensure accurate structural determination of chalcones and derivative.

Sign in / Sign up

Export Citation Format

Share Document