Density functional theory calculation of electronic circular dichroism using London orbitals

2004 ◽  
Vol 388 (1-3) ◽  
pp. 110-119 ◽  
Author(s):  
Magdalena Pecul ◽  
Kenneth Ruud ◽  
Trygve Helgaker
Keyword(s):  
Density Functional Theory ◽  
Circular Dichroism ◽  
Density Functional ◽  
Density Functional Theory Calculation ◽  
Functional Theory ◽  
Electronic Circular Dichroism ◽  
Theory Calculation ◽  
Circular Dichroïsm

scholarly journals A pair of Schiff base enantiomers studied by absorption, fluorescence, electronic and vibrational circular dichroism spectroscopies and density functional theory calculation

RSC Advances ◽  
2015 ◽  
Vol 5 (46) ◽  
pp. 36813-36819 ◽  
Author(s):  
Hui-Hui Tang ◽  
Lu Zhang ◽  
Li-Li Zeng ◽  
Xue-Ming Fang ◽  
Li-Rong Lin ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Schiff Base ◽  
Circular Dichroism ◽  
Schiff Bases ◽  
Density Functional ◽  
Density Functional Theory Calculation ◽  
Vibrational Circular Dichroism ◽  
Functional Theory ◽  
Theory Calculation ◽  
Circular Dichroïsm

A pair of enantiomeric Schiff bases were synthesized and characterized, in particular their absolute configurations were determined by vibrational circular dichroism spectroscopy.

Revising the Absolute Configurations of Coatlines via Density Functional Theory Calculations of Electronic Circular Dichroism Spectra

Chirality ◽  
2012 ◽  
Vol 25 (3) ◽  
pp. 180-184 ◽  
Author(s):  
Gregory Genta-Jouve ◽  
Lionel Weinberg ◽  
Vincent Cocandeau ◽  
Yannick Maestro ◽  
Olivier Paul Thomas ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Circular Dichroism ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Circular Dichroism Spectra ◽  
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.

Sign in / Sign up

Export Citation Format

Share Document