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

Density Functional ◽

Rotatory Dispersion ◽

Optical Rotatory ◽

Functional Theory ◽

Adenine Adducts

Study on the absolute configuration of levetiracetam via density functional theory calculations of electronic circular dichroism and optical rotatory dispersion

Journal of Pharmaceutical and Biomedical Analysis ◽

10.1016/j.jpba.2011.07.002 ◽

2011 ◽

Vol 56 (3) ◽

pp. 465-470 ◽

Cited By ~ 11

Author(s):

Li Li ◽

Yi-Kang Si

Keyword(s):

Absolute Configuration ◽

Density Functional ◽

Rotatory Dispersion ◽

Optical Rotatory ◽

Functional Theory ◽

Electronic Circular Dichroism ◽

The Absolute

Density-functional theory calculations of optical rotatory dispersion in the nonresonant and resonant frequency regions

The Journal of Chemical Physics ◽

10.1063/1.1647515 ◽

2004 ◽

Vol 120 (11) ◽

pp. 5027-5035 ◽

Cited By ~ 59

Author(s):

Patrick Norman ◽

Kenneth Ruud ◽

Trygve Helgaker

Keyword(s):

Resonant Frequency ◽

Density Functional ◽

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):

Mykhaylo Krykunov ◽

Matthew D. Kundrat ◽

Jochen Autschbach

Keyword(s):

Optical Activity ◽

Density Functional ◽

Time Dependent ◽

Rotatory Dispersion ◽

Theoretical Studies ◽

Optical Rotatory ◽

Functional Theory ◽

Dependent Density

Optical rotatory dispersion of methyloxirane in aqueous solution: assessing the performance of density functional theory in combination with a fully polarizable QM/MM/PCM approach

Optical Materials Express ◽

10.1364/ome.5.000196 ◽

2014 ◽

Vol 5 (1) ◽

pp. 196 ◽

Cited By ~ 21

Author(s):

Franco Egidi ◽

Ivan Carnimeo ◽

Chiara Cappelli

Keyword(s):

Aqueous Solution ◽

Density Functional ◽

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 ◽

Cited By ~ 75

Author(s):

P. J. Stephens ◽

J. J. Pan ◽

F. J. Devlin ◽

K. Krohn ◽

T. Kurtán

Keyword(s):

Natural Products ◽

Circular Dichroism ◽

Density Functional ◽

Optical Rotation ◽

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 ◽

Cited By ~ 7

Author(s):

Dirk Kirchhoff ◽

Hans-Friedrich Grützmacher ◽

Hansjörg Grützmacher

Keyword(s):

Mass Spectrometry ◽

Tandem Mass Spectrometry ◽

Density Functional ◽

Radical Cations ◽

Tandem Mass ◽

Functional Theory ◽

Fragmentation Reactions

Determination of the absolute configurations of natural products via density functional theory calculations of vibrational circular dichroism, electronic circular dichroism, and optical rotation: The iso-schizozygane alkaloids isoschizogaline and isoschizogamine

Chirality ◽

10.1002/chir.20466 ◽

2008 ◽

Vol 20 (3-4) ◽

pp. 454-470 ◽

Cited By ~ 52

Author(s):

Philip J. Stephens ◽

Jian-Jung Pan ◽

Frank J. Devlin ◽

Marie Urbanová ◽

Ondřej Julínek ◽

...

Keyword(s):

Natural Products ◽

Circular Dichroism ◽

Density Functional ◽

Optical Rotation ◽

Vibrational Circular Dichroism ◽

Functional Theory ◽

Circular Dichroïsm

Determination of Anticancer Zn(II)–Rutin Complex Structures in Solution through Density Functional Theory Calculations of 1H NMR and UV–VIS Spectra

ACS Omega ◽

10.1021/acsomega.9b04174 ◽

2020 ◽

Vol 5 (6) ◽

pp. 3030-3042 ◽

Cited By ~ 3

Author(s):

Haroldo C. Da Silva ◽

Leonardo A. De Souza ◽

Hélio F. Dos Santos ◽

Wagner B. De Almeida

Keyword(s):

1H Nmr ◽

Density Functional ◽

Complex Structures ◽

Functional Theory

Determination of the Absolute Configurations of Pharmacological Natural Products via Density Functional Theory Calculations of Vibrational Circular Dichroism: The New Cytotoxic Iridoid Prismatomerin

The Journal of Organic Chemistry ◽

10.1021/jo071183b ◽

2007 ◽

Vol 72 (20) ◽

pp. 7641-7649 ◽

Cited By ~ 68

Author(s):

Philip J. Stephens ◽

Jian-Jung Pan ◽

Karsten Krohn

Keyword(s):

Natural Products ◽

Circular Dichroism ◽

Density Functional ◽

Vibrational Circular Dichroism ◽

Functional Theory ◽

The Absolute ◽

Circular Dichroïsm

19F Magic Angle Spinning NMR Spectroscopy and Density Functional Theory Calculations of Fluorosubstituted Tryptophans: Integrating Experiment and Theory for Accurate Determination of Chemical Shift Tensors

The Journal of Physical Chemistry B ◽

10.1021/acs.jpcb.8b00377 ◽

2018 ◽

Vol 122 (23) ◽

pp. 6148-6155 ◽

Cited By ~ 11

Author(s):

Manman Lu ◽

Sucharita Sarkar ◽

Mingzhang Wang ◽

Jodi Kraus ◽

Matthew Fritz ◽

...

Keyword(s):

Density Functional ◽

Accurate Determination ◽

Magic Angle Spinning ◽

Magic Angle ◽

Functional Theory ◽

Chemical Shift Tensors ◽

Angle Spinning