Double Chirality Transmission in Trityl Amines: Sensing Molecular Dynamic Stereochemistry by Circular Dichroism and DFT Calculations

2011 ◽  
Vol 17 (47) ◽  
pp. 13138-13141 ◽  
Author(s):  
Jacek Ściebura ◽  
Jacek Gawroński
Keyword(s):  
Circular Dichroism ◽  
Dft Calculations ◽  
Molecular Dynamic ◽  
Dynamic Stereochemistry ◽  
Circular Dichroïsm

Absolute Configuration of Sargaol Acetate Using DFT Calculations and Vibrational Circular Dichroism

Heterocycles ◽  
2010 ◽  
Vol 81 (3) ◽  
pp. 625 ◽  
Author(s):  
Pedro Joseph-Nathan ◽  
Marcelo A. Muñoz ◽  
Carlos Areche ◽  
Juana Rovirosa ◽  
Aurelio San-Martín
Keyword(s):  
Circular Dichroism ◽  
Dft Calculations ◽  
Absolute Configuration ◽  
Vibrational Circular Dichroism ◽  
Circular Dichroïsm

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.

Water-Mediated Electronic Structure of Oligopeptides Probed by Their UV Circular Dichroism, Absorption Spectra, and Time-Dependent DFT Calculations

2020 ◽  
Vol 124 (13) ◽  
pp. 2579-2590
Author(s):  
Anshuman Kumar ◽  
Siobhan E. Toal ◽  
David DiGuiseppi ◽  
Reinhard Schweitzer-Stenner ◽  
Bryan M. Wong
Keyword(s):  
Electronic Structure ◽  
Circular Dichroism ◽  
Dft Calculations ◽  
Absorption Spectra ◽  
Time Dependent ◽  
Circular Dichroïsm

Comparative study of spectroscopic properties of α- or β-butyloxy-substituted tribenzotetraazachlorin-fullerene conjugates

2009 ◽  
Vol 13 (10) ◽  
pp. 999-1005 ◽  
Author(s):  
Takamitsu Fukuda ◽  
Hironori Kaneko ◽  
Nagao Kobayashi
Keyword(s):  
Circular Dichroism ◽  
Comparative Study ◽  
Dft Calculations ◽  
Absorption Spectra ◽  
Magnetic Circular Dichroism ◽  
Nickel Chloride ◽  
Spectroscopic Properties ◽  
Band Shift ◽  
Chloride Dihydrate ◽  
Circular Dichroïsm

Mixed condensation of 1,2-dicyanofullerene (1) and 3,6-dibutyloxyphthalonitrile (2a) in the presence of nickel chloride dihydrate ( NiCl2·2H2O ) in quinoline forms an α-hexabutyloxy-substituted tribenzotetraazachlorin (TBTAC)-fullerene ( C 60) conjugate (3). UV-vis absorption and magnetic circular dichroism (MCD) properties of 3 have been obtained, and the results compared with those of the β-substituted isomer (4). Although the absorption spectra of 3 and 4 are similar in shape, a significant band shift to longer wavelength is observed for 3. According to the results of DFT calculations, the observed spectroscopic differences are ascribed to differences in the distribution of the MO amplitudes at the α- and β-positions of the TBTAC moiety.

Tetraarylcyclobutadienecyclopentadienylcobalt Complexes: Synthesis, Electronic Spectra, Magnetic Circular Dichroism, Linear Dichroism, and TD DFT Calculations

2014 ◽  
Vol 33 (13) ◽  
pp. 3251-3264 ◽  
Author(s):  
Gregg S. Kottas ◽  
Thierry Brotin ◽  
Peter F. H. Schwab ◽  
Kamal Gala ◽  
Zdeněk Havlas ◽  
...  
Keyword(s):  
Circular Dichroism ◽  
Dft Calculations ◽  
Electronic Spectra ◽  
Magnetic Circular Dichroism ◽  
Linear Dichroism ◽  
Td Dft ◽  
Circular Dichroïsm

Magnetic circular dichroism spectroscopy and TD-DFT calculations of metal phthalocyanine anion and cation radical species

2006 ◽  
Vol 10 (10) ◽  
pp. 1219-1237 ◽  
Author(s):  
John Mack ◽  
Nagao Kobayashi ◽  
Martin J. Stillman
Keyword(s):  
Circular Dichroism ◽  
Dft Calculations ◽  
Magnetic Circular Dichroism ◽  
Cation Radical ◽  
Circular Dichroism Spectroscopy ◽  
Metal Phthalocyanine ◽  
Cation Radicals ◽  
Magnetic Circular Dichroism Spectroscopy ◽  
Td Dft ◽  
Circular Dichroïsm

The results of INDO/s and TD-DFT calculations for neutral ZnPc (−2), unligated [ ZnPc (−1)]+ and chloride anion ligated [( Cl ) ZnPc (−1)] cation radicals, the [ ZnPc (−3)]− radical anion and [ ZnPc (−4)]2− dianion species, performed on a set of B3LYP geometry optimizations are compared with magnetic circular dichroism spectral data. The two calculation methods predict spectra that are broadly similar. The TD-DFT calculations provide a significantly closer agreement with the experimental band centers in the UV region than was previously the case with INDO/s based calculations. The assignment of several key spectral features remains problematic, however, when band polarization information derived from magnetic circular dichroism spectroscopy is taken into consideration.

Electronic structures of azulene-fused porphyrins as seen by magnetic circular dichroism and TD-DFT calculations

2008 ◽  
Vol 102 (3) ◽  
pp. 466-471 ◽  
Author(s):  
Katsunori Nakai ◽  
Kei Kurotobi ◽  
Atsuhiro Osuka ◽  
Masanobu Uchiyama ◽  
Nagao Kobayashi
Keyword(s):  
Circular Dichroism ◽  
Dft Calculations ◽  
Electronic Structures ◽  
Magnetic Circular Dichroism ◽  
Td Dft ◽  
Circular Dichroïsm
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