Structure, electronic circular dichroism and Raman optical activity in the gas phase and in solution: a computational and experimental investigation

2005 ◽  
Vol 7 (7) ◽  
pp. 1432 ◽  
Author(s):  
Neil A. Macleod ◽  
Patrick Butz ◽  
John P. Simons ◽  
Guy H. GrantPresent address: University Ch ◽  
Christopher M. Baker ◽  
...  
Keyword(s):  
Experimental Investigation ◽  
Circular Dichroism ◽  
Gas Phase ◽  
Optical Activity ◽  
Electronic Circular Dichroism ◽  
Raman Optical Activity ◽  
Circular Dichroïsm

A configurational and conformational study of (−)-Oseltamivir using a multi-chiroptical approach

2015 ◽  
Vol 13 (10) ◽  
pp. 2999-3010 ◽  
Author(s):  
Marcin Górecki
Keyword(s):  
Circular Dichroism ◽  
Optical Activity ◽  
Vibrational Circular Dichroism ◽  
Optical Rotatory Dispersion ◽  
Rotatory Dispersion ◽  
Optical Rotatory ◽  
Conformational Study ◽  
Electronic Circular Dichroism ◽  
Raman Optical Activity ◽  
Circular Dichroïsm

Four chiroptical methods, i.e. electronic circular dichroism (ECD), optical rotatory dispersion (ORD), vibrational circular dichroism (VCD), and Raman optical activity (ROA) were employed to discover a set of the most probable conformations of (−)-Oseltamivir in solution.

A combined Raman optical activity and vibrational circular dichroism study on artemisinin-type products

2020 ◽  
Vol 22 (32) ◽  
pp. 18014-18024 ◽  
Author(s):  
Jonathan Bogaerts ◽  
Filip Desmet ◽  
Roy Aerts ◽  
Patrick Bultinck ◽  
Wouter Herrebout ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Circular Dichroism ◽  
Dft Calculations ◽  
Optical Activity ◽  
Density Functional ◽  
Vibrational Circular Dichroism ◽  
Front Line ◽  
Functional Theory ◽  
Raman Optical Activity ◽  
Circular Dichroïsm

Artemisinin and two of its derivatives, dihydroartemisinin and artesunate, front line drugs against malaria, were studied using Raman optical activity (ROA), vibrational circular dichroism (VCD) experiments and density functional theory (DFT) calculations.

Theoretical Analysis of the Unusual Vicinal Effects on Electronic Circular Dichroism Spectra of Cobalt(III) Complexes with ED3A-Type and Related Ligands

2014 ◽  
Vol 69 (7) ◽  
pp. 371-384
Author(s):  
Yuekui Wang ◽  
Chunxia Zhang
Keyword(s):  
Circular Dichroism ◽  
Optical Activity ◽  
Density Functional ◽  
Substituent Effects ◽  
Basis Set ◽  
Excitation Energies ◽  
Electronic Circular Dichroism ◽  
Special Cases ◽  
Circular Dichroïsm ◽  
Optimized Geometries

To investigate the origin of unusual N-vicinal effects, the geometries of the two series of cobalt(III) complexes, [Co(ED3A-type)(X)]-(X = CN-, NO2-) and [Co(EDDS-type)]-, with the pentadentate ethylenediamine-N;N;N0-triacetate (ED3A), hexadentate (S,S)-ethylenediamine-N;N0-dissuccinate (EDDS), and their N-alkyl-substituted ligands in aqueous solution have been optimized at the DFT/B3P86/6-311++G(2d,p) level of theory. Based on the optimized geometries, the excitation energies and rotational strengths have been calculated using the time dependent density functional theory (TDDFT) method with the same functional and basis set. The optimized geometries and calculated electronic circular dichroism (ECD) curves are in good agreement with the observed ones. Based on this agreement, the characteristics of usual and unusual N-vicinal effects as well as the related chiral stereochemistry phenomena have been discussed. To reveal the origin of the unusual N-vicinal effects, a novel calculation scheme has been proposed, which permits efficiently assessing the contribution of the octahedral core to the optical activities of the chelates. The results show that the substituent effects and conformational relaxation effects make opposite contributions to the overall N-vicinal effects with the former being dominant. The unusual N-vicinal effects originate from the negligible chirality of the octahedral core in the unsubstituted [Co(ED3A)(X)]-chelates. For this reason, their optical activity is dominated by the asymmetric nitrogens and behaves different from the normal cases. The unusual vicinal effects observed in the N-alkyl-substituted ED3A-type chelates reflect an increase in the contribution of the octahedral core to their optical activity, which recovers the ECD spectra from the special cases to the normal ones. These findings provide some insight into the unusual N-vicinal effects as well as the chiroptical properties of the chelates.

scholarly journals Titelbild: Two Spectroscopies in One: Interference of Circular Dichroism and Raman Optical Activity (Angew. Chem. 49/2020)

2020 ◽  
Vol 132 (49) ◽  
pp. 21973-21973
Author(s):  
Tao Wu ◽  
Guojie Li ◽  
Josef Kapitán ◽  
Jiří Kessler ◽  
Yunjie Xu ◽  
...  
Keyword(s):  
Circular Dichroism ◽  
Optical Activity ◽  
Raman Optical Activity ◽  
Circular Dichroïsm
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