Determination of Absolute Configurations of 4-Hydroxyequilenin-Cytosine and -Adenine Adducts by Optical Rotatory Dispersion, Electronic Circular Dichroism, Density Functional Theory Calculations, and Mass Spectrometry

Shuang Ding; Yan Wang; Alexander Kolbanovskiy; Alexander Durandin; Judy L. Bolton; Richard B. van Breemen; Suse Broyde; Nicholas E. Geacintov

doi:10.1021/tx800095f

Determination of Absolute Configurations of 4-Hydroxyequilenin-Cytosine and -Adenine Adducts by Optical Rotatory Dispersion, Electronic Circular Dichroism, Density Functional Theory Calculations, and Mass Spectrometry

Chemical Research in Toxicology ◽

10.1021/tx800095f ◽

2008 ◽

Vol 21 (9) ◽

pp. 1739-1748 ◽

Cited By ~ 7

Author(s):

Shuang Ding ◽

Yan Wang ◽

Alexander Kolbanovskiy ◽

Alexander Durandin ◽

Judy L. Bolton ◽

...

Keyword(s):

Mass Spectrometry ◽

Density Functional Theory ◽

Density Functional ◽

Density Functional Theory Calculations ◽

Optical Rotatory Dispersion ◽

Rotatory Dispersion ◽

Optical Rotatory ◽

Functional Theory ◽

Adenine Adducts

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2011 ◽

Vol 56 (3) ◽

pp. 465-470 ◽

Cited By ~ 11

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Keyword(s):

Density Functional Theory ◽

Absolute Configuration ◽

Density Functional ◽

Density Functional Theory Calculations ◽

Optical Rotatory Dispersion ◽

Rotatory Dispersion ◽

Optical Rotatory ◽

Functional Theory ◽

Electronic Circular Dichroism ◽

The Absolute

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10.1063/1.1647515 ◽

2004 ◽

Vol 120 (11) ◽

pp. 5027-5035 ◽

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Trygve Helgaker

Keyword(s):

Density Functional Theory ◽

Resonant Frequency ◽

Density Functional ◽

Density Functional Theory Calculations ◽

Optical Rotatory Dispersion ◽

Rotatory Dispersion ◽

Optical Rotatory ◽

Functional Theory

Calculation of circular dichroism spectra from optical rotatory dispersion, and vice versa, as complementary tools for theoretical studies of optical activity using time-dependent density functional theory

The Journal of Chemical Physics ◽

10.1063/1.2363372 ◽

2006 ◽

Vol 125 (19) ◽

pp. 194110 ◽

Cited By ~ 45

Author(s):

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Matthew D. Kundrat ◽

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Keyword(s):

Density Functional Theory ◽

Optical Activity ◽

Density Functional ◽

Time Dependent ◽

Optical Rotatory Dispersion ◽

Rotatory Dispersion ◽

Theoretical Studies ◽

Optical Rotatory ◽

Functional Theory ◽

Dependent Density

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Keyword(s):

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Density Functional Theory ◽

Density Functional ◽

Optical Rotatory Dispersion ◽

Rotatory Dispersion ◽

Optical Rotatory ◽

Functional Theory

Determination of the Absolute Configurations of Natural Products via Density Functional Theory Calculations of Vibrational Circular Dichroism, Electronic Circular Dichroism, and Optical Rotation: The Iridoids Plumericin and Isoplumericin

The Journal of Organic Chemistry ◽

10.1021/jo070155q ◽

2007 ◽

Vol 72 (9) ◽

pp. 3521-3536 ◽

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J. J. Pan ◽

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Keyword(s):

Density Functional Theory ◽

Natural Products ◽

Circular Dichroism ◽

Density Functional ◽

Optical Rotation ◽

Density Functional Theory Calculations ◽

Vibrational Circular Dichroism ◽

Functional Theory ◽

Circular Dichroïsm

Isomerization and Fragmentation Reactions of Gaseous Dimethyl Phenylarsane Radical Cations and Methyl Phenylarsenium Cations. A Study by Tandem Mass Spectrometry and Density Functional Theory Calculations

European Journal of Mass Spectrometry ◽

10.1255/ejms.802 ◽

2006 ◽

Vol 12 (3) ◽

pp. 171-180 ◽

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Keyword(s):

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Density Functional Theory ◽

Tandem Mass Spectrometry ◽

Density Functional ◽

Radical Cations ◽

Density Functional Theory Calculations ◽

Tandem Mass ◽

Functional Theory ◽

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...

Keyword(s):

Density Functional Theory ◽

Natural Products ◽

Circular Dichroism ◽

Density Functional ◽

Optical Rotation ◽

Density Functional Theory Calculations ◽

Vibrational Circular Dichroism ◽

Functional Theory ◽

Circular Dichroïsm

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ACS Omega ◽

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1H Nmr ◽

Density Functional ◽

Density Functional Theory Calculations ◽

Complex Structures ◽

Functional Theory

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2007 ◽

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Keyword(s):

Density Functional Theory ◽

Natural Products ◽

Circular Dichroism ◽

Density Functional ◽

Density Functional Theory Calculations ◽

Vibrational Circular Dichroism ◽

Functional Theory ◽

The Absolute ◽

Circular Dichroïsm

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Density Functional ◽

Accurate Determination ◽

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Magic Angle Spinning ◽

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Chemical Shift Tensors ◽

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