Chiroptical characterization tools for asymmetric small molecules – experimental and computational approaches for electronic circular dichroism (ECD) and anisotropy spectroscopy

Amanda C. Evans; Andrew S. Petit; Steven G. Guillen; Amanda J. Neukirch; Søren V. Hoffmann; Nykola C. Jones

doi:10.1039/d0ra06832b

Chiroptical characterization tools for asymmetric small molecules – experimental and computational approaches for electronic circular dichroism (ECD) and anisotropy spectroscopy

RSC Advances ◽

10.1039/d0ra06832b ◽

2021 ◽

Vol 11 (3) ◽

pp. 1635-1643

Author(s):

Amanda C. Evans ◽

Andrew S. Petit ◽

Steven G. Guillen ◽

Amanda J. Neukirch ◽

Søren V. Hoffmann ◽

...

Keyword(s):

Circular Dichroism ◽

Small Molecules ◽

Mandelic Acid ◽

Circular Dichroism Spectra ◽

Electronic Circular Dichroism ◽

Computational Approaches ◽

Anisotropy Spectra ◽

Circular Dichroïsm ◽

Vacuum Uv

Experimental and computational electronic circular dichroism spectra are used in conjunction with anisotropy spectra to chiroptically characterize mandelic acid and its derivatives into the vacuum UV.

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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 ◽

Cited By ~ 30

Author(s):

Manuel Hodecker ◽

Malgorzata Biczysko ◽

Andreas Dreuw ◽

Vincenzo Barone

Keyword(s):

Circular Dichroism ◽

Uv Absorption ◽

Circular Dichroism Spectra ◽

Electronic Circular Dichroism ◽

Circular Dichroïsm ◽

Vacuum Uv

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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 ◽

Test Cases ◽

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 ◽

Cited By ~ 25

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 ◽

Cited By ~ 9

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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EXTENDING CIRCULAR DICHROISM SPECTRA INTO THE VACUUM UV AND ITS APPLICATION TO PROTEINS

Photochemistry and Photobiology ◽

10.1111/j.1751-1097.1986.tb04669.x ◽

1986 ◽

Vol 44 (3) ◽

pp. 307-313 ◽

Cited By ~ 16

Author(s):

W. Curtis Johnson

Keyword(s):

Circular Dichroism ◽

Circular Dichroism Spectra ◽

Circular Dichroïsm ◽

Vacuum Uv

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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 ◽

Cited By ~ 1

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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Concentration and pH effect on the electronic circular dichroism and anisotropy spectra of aqueous solutions of glyceric acid calcium salt

Chirality ◽

10.1002/chir.23407 ◽

2021 ◽

Author(s):

Jana Bocková ◽

Nykola C. Jones ◽

Vanessa Leyva ◽

Marc Gaysinski ◽

Søren V. Hoffmann ◽

...

Keyword(s):

Circular Dichroism ◽

Aqueous Solutions ◽

Calcium Salt ◽

Ph Effect ◽

Glyceric Acid ◽

Electronic Circular Dichroism ◽

Anisotropy Spectra ◽

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 ◽

Cited By ~ 14

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 ◽

Cited By ~ 1

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 ◽

C Nmr

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