Density Functional Theory Calculations of the Optical Rotation and Electronic Circular Dichroism: The Absolute Configuration of the Highly Flexibletrans-Isocytoxazone Revised

2009 ◽  
Vol 74 (21) ◽  
pp. 8051-8063 ◽  
Author(s):  
Marcin Kwit ◽  
Maria D. Rozwadowska ◽  
Jacek Gawroński ◽  
Agnieszka Grajewska
Keyword(s):  
Density Functional Theory ◽  
Circular Dichroism ◽  
Absolute Configuration ◽  
Density Functional ◽  
Optical Rotation ◽  
Density Functional Theory Calculations ◽  
Functional Theory ◽  
Electronic Circular Dichroism ◽  
The Absolute ◽  
Circular Dichroïsm

scholarly journals The Assignment of the Absolute Configuration of Non-Cyclic Sesquiterpenes by Vibrational and Electronic Circular Dichroism: The Example of Chiliadenus lopadusanus Metabolites

Biomolecules ◽  
2021 ◽  
Vol 11 (12) ◽  
pp. 1902
Author(s):  
Giuseppe Mazzeo ◽  
Alessio Cimmino ◽  
Giovanna Longhi ◽  
Marco Masi ◽  
Antonio Evidente ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Circular Dichroism ◽  
Statistical Analysis ◽  
Absolute Configuration ◽  
Density Functional ◽  
Human Pathogens ◽  
Functional Theory ◽  
Electronic Circular Dichroism ◽  
The Absolute ◽  
Circular Dichroïsm

9-Hydroxynerolidol, 9-oxonerolidol, and chiliadenol B are three farnesane-type sesquiterpenoids isolated from Chiliadenus lopadusanus that have shown an interesting activity against human pathogens as Gram+ and Gram− bacteria resistant to antibiotics. However, the absolute configuration (AC) of these interesting sesquiterpenes has not been assigned so far. Vibrational and electronic circular dichroism spectra have been recorded and correlations are pointed out for the three compounds. Density functional theory (DFT) calculations are used in conjunction with Mosher’s method of investigation to assign AC. Statistical analysis is considered to quantitatively define the choice of AC from VCD spectra.

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