Ab Initio Modeling of the Electronic Circular Dichroism Induced in Porphyrin Chromophores

2008 ◽  
Vol 112 (13) ◽  
pp. 2920-2929 ◽  
Author(s):  
Jiří Šebek ◽  
Petr Bouř
Keyword(s):  
Circular Dichroism ◽  
Ab Initio ◽  
Electronic Circular Dichroism ◽  
Ab Initio Modeling ◽  
Circular Dichroïsm

Ab initio calculation of electronic circular dichroism fortrans-cyclooctene using London atomic orbitals

1995 ◽  
Vol 90 (5-6) ◽  
pp. 441-458 ◽  
Author(s):  
Keld L. Bak ◽  
Aage E. Hansen ◽  
Kenneth Ruud ◽  
Trygve Helgaker ◽  
Jeppe Olsen ◽  
...  
Keyword(s):  
Circular Dichroism ◽  
Ab Initio ◽  
Ab Initio Calculation ◽  
Electronic Circular Dichroism ◽  
Atomic Orbitals ◽  
Circular Dichroïsm

scholarly journals Mass-resolved electronic circular dichroism ion spectroscopy

Science ◽  
2020 ◽  
Vol 368 (6498) ◽  
pp. 1465-1468 ◽  
Author(s):  
Steven Daly ◽  
Frédéric Rosu ◽  
Valérie Gabelica
Keyword(s):  
Circular Dichroism ◽  
Three Dimensional ◽  
Polarized Light ◽  
Negative Ions ◽  
Data Interpretation ◽  
Electronic Circular Dichroism ◽  
Circularly Polarized Light ◽  
Chiral Compounds ◽  
Electron Photodetachment ◽  
Circular Dichroïsm

DNA and proteins are chiral: Their three-dimensional structures cannot be superimposed with their mirror images. Circular dichroism spectroscopy is widely used to characterize chiral compounds, but data interpretation is difficult in the case of mixtures. We recorded the electronic circular dichroism spectra of DNA helices separated in a mass spectrometer. We studied guanine-rich strands having various secondary structures, electrosprayed them as negative ions, irradiated them with an ultraviolet nanosecond optical parametric oscillator laser, and measured the difference in electron photodetachment efficiency between left and right circularly polarized light. The reconstructed circular dichroism ion spectra resembled those of their solution-phase counterparts, thereby allowing us to assign the DNA helical topology. The ability to measure circular dichroism directly on biomolecular ions expands the capabilities of mass spectrometry for structural analysis.

Chemical Constituents from Chloranthus elatior and Their Inhibitory Effect on Human Dihydroorotate Dehydrogenase

Planta Medica ◽  
2021 ◽  
Author(s):  
Qian Yang ◽  
An Jia ◽  
Xizi Liu ◽  
Shiyi Han ◽  
Siyang Fan
Keyword(s):  
Circular Dichroism ◽  
Chemical Constituents ◽  
Inhibitory Effect ◽  
Mass Spectrometric ◽  
Dihydroorotate Dehydrogenase ◽  
Active Compounds ◽  
Electronic Circular Dichroism ◽  
Aerial Parts ◽  
Ic50 Values ◽  
Circular Dichroïsm

AbstractA new sesquiterpene, chlorantholide G (1), a new sesquiterpene dimer, elatiolactone (2), and 2 new diterpenes, elatiorlabdane B (3) and elatiorlabdane C (4), together with 51 known compounds, were isolated from the aerial parts of Chloranthus elatior. The new structures including their absolute configurations were mainly established by mass spectrometric, NMR, and electronic circular dichroism experiments. All isolated compounds were tested for their anti-hDHODH activity. (4S,6R)-4-hydroxy-6-isopropyl-3-methylcyclohex-2-enone (5) and (4S,5R,9S,10R)-8(17),12,14-labdatrien-18-oic acid (29) were the most active compounds with IC50 values of 18.7 and 30.7 µM, respectively.

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