Refined model of optical activity of cis-dihydrodiol metabolites: Role of 1,3-diene conformation in the electronic circular dichroism spectra

Chirality ◽

10.1002/chir.20974 ◽

2011 ◽

Vol 23 (9) ◽

pp. 744-751 ◽

Author(s):

Marcin Kwit ◽

Jacek Gawronski

Keyword(s):

Circular Dichroism ◽

Optical Activity ◽

Refined Model ◽

Circular Dichroism Spectra ◽

Electronic Circular Dichroism ◽

Circular Dichroïsm

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Circular dichroism, optical rotation and absolute configuration of 2-cyclohexenone-cis-diol type phenol metabolites: redefining the role of substituents and 2-cyclohexenone conformation in electronic circular dichroism spectra

Organic & Biomolecular Chemistry ◽

10.1039/c0ob00422g ◽

2010 ◽

Vol 8 (24) ◽

pp. 5635 ◽

Author(s):

Marcin Kwit ◽

Jacek Gawronski ◽

Derek R. Boyd ◽

Narain D. Sharma ◽

Magdalena Kaik

Keyword(s):

Circular Dichroism ◽

Absolute Configuration ◽

Optical Rotation ◽

Circular Dichroism Spectra ◽

Electronic Circular Dichroism ◽

Circular Dichroïsm

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Simulation of Vacuum UV Absorption and Electronic Circular Dichroism Spectra of Methyl Oxirane: The Role of Vibrational Effects

Journal of Chemical Theory and Computation ◽

10.1021/acs.jctc.6b00121 ◽

2016 ◽

Vol 12 (6) ◽

pp. 2820-2833 ◽

Author(s):

Manuel Hodecker ◽

Malgorzata Biczysko ◽

Andreas Dreuw ◽

Vincenzo Barone

Keyword(s):

Circular Dichroism ◽

Uv Absorption ◽

Circular Dichroism Spectra ◽

Electronic Circular Dichroism ◽

Circular Dichroïsm ◽

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Elucidation of Photoisomerization-Related Structural Changes in an Acrylamide-Bridged Binaphthalene–Diazene Macrocyclic Chiroptical Switch by Experimental Electronic Circular Dichroism Spectra Simulation: Role of Dispersion Corrections

The Journal of Physical Chemistry A ◽

10.1021/acs.jpca.5b03474 ◽

2015 ◽

Vol 119 (32) ◽

pp. 8588-8598 ◽

Author(s):

Lukáš Kerner ◽

Anna Kicková ◽

Juraj Filo ◽

Stanislav Kedžuch ◽

Martin Putala

Keyword(s):

Circular Dichroism ◽

Structural Changes ◽

Circular Dichroism Spectra ◽

Electronic Circular Dichroism ◽

Circular Dichroïsm

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Electronic circular dichroism spectra using the algebraic diagrammatic construction schemes of the polarization propagator up to third order

The Journal of Chemical Physics ◽

10.1063/5.0038315 ◽

2021 ◽

Vol 154 (6) ◽

pp. 064107

Author(s):

Mikael Scott ◽

Dirk R. Rehn ◽

Sonia Coriani ◽

Patrick Norman ◽

Andreas Dreuw

Keyword(s):

Circular Dichroism ◽

Circular Dichroism Spectra ◽

Third Order ◽

Electronic Circular Dichroism ◽

Polarization Propagator ◽

Circular Dichroïsm

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Excitonic Model for Strongly Coupled Multichromophoric Systems: The Electronic Circular Dichroism Spectra of Guanine Quadruplexes as Test Cases

Journal of Chemical Theory and Computation ◽

10.1021/acs.jctc.0c01100 ◽

2020 ◽

Author(s):

James A. Green ◽

Haritha Asha ◽

Fabrizio Santoro ◽

Roberto Improta

Keyword(s):

Circular Dichroism ◽

Circular Dichroism Spectra ◽

Electronic Circular Dichroism ◽

Strongly Coupled ◽

Circular Dichroïsm

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Performance of Conventional and Range-Separated Hybrid Density Functionals in Calculations of Electronic Circular Dichroism Spectra of Transition Metal Complexes

The Journal of Physical Chemistry A ◽

10.1021/jp2093725 ◽

2011 ◽

Vol 115 (51) ◽

pp. 14677-14686 ◽

Author(s):

Mark Rudolph ◽

Jochen Autschbach

Keyword(s):

Circular Dichroism ◽

Transition Metal ◽

Metal Complexes ◽

Transition Metal Complexes ◽

Density Functionals ◽

Circular Dichroism Spectra ◽

Electronic Circular Dichroism ◽

Circular Dichroïsm

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Determination of the Absolute Configuration of Perylene Quinone-Derived Mycotoxins by Measurement and Calculation of Electronic Circular Dichroism Spectra and Specific Rotations

Chemistry - A European Journal ◽

10.1002/chem.201402567 ◽

2014 ◽

Vol 20 (36) ◽

pp. 11463-11470 ◽

Author(s):

Joachim Podlech ◽

Stefanie C. Fleck ◽

Manfred Metzler ◽

Jochen Bürck ◽

Anne S. Ulrich

Keyword(s):

Circular Dichroism ◽

Absolute Configuration ◽

Circular Dichroism Spectra ◽

Electronic Circular Dichroism ◽

The Absolute ◽

Circular Dichroïsm

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Calculation of electronic circular dichroism spectra by rotating wave approximation

Chemical Physics ◽

10.1016/j.chemphys.2005.11.033 ◽

2006 ◽

Vol 324 (2-3) ◽

pp. 622-630 ◽

Author(s):

Y. Ma ◽

A. Salam

Keyword(s):

Circular Dichroism ◽

Circular Dichroism Spectra ◽

Electronic Circular Dichroism ◽

Rotating Wave Approximation ◽

Wave Approximation ◽

Rotating Wave ◽

Circular Dichroïsm

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Determination of the absolute configuration of aromatase and dual aromatase-sulfatase inhibitors by vibrational and electronic circular dichroism spectra analysis

Chirality ◽

10.1002/chir.20685 ◽

2009 ◽

Vol 21 (9) ◽

pp. 802-808 ◽

Author(s):

Sergio Abbate ◽

Giovanna Longhi ◽

Ettore Castiglioni ◽

France Lebon ◽

Paul M. Wood ◽

...

Keyword(s):

Circular Dichroism ◽

Absolute Configuration ◽

Circular Dichroism Spectra ◽

Electronic Circular Dichroism ◽

Spectra Analysis ◽

The Absolute ◽

Circular Dichroïsm

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Characterization of stereoisomeric 5-(2-nitro-1-phenylethyl)furan-2(5H )-ones by computation of 1 H and 13 C NMR chemical shifts and electronic circular dichroism spectra

Magnetic Resonance in Chemistry ◽

10.1002/mrc.5073 ◽

2020 ◽

Author(s):

Dayane T. Lopes ◽

Thomas R. Hoye ◽

Elson S. Alvarenga

Keyword(s):

Circular Dichroism ◽

Chemical Shifts ◽

Circular Dichroism Spectra ◽

Electronic Circular Dichroism ◽

Nmr Chemical Shifts ◽

Circular Dichroïsm ◽

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