Determination of Absolute Configuration of Chiral Hemicage Metal Complexes Using Time-Dependent Density Functional Theory

Frederick J. Coughlin; Karl D. Oyler; Robert A. Pascal; Stefan Bernhard

doi:10.1021/ic701804k

Determination of Absolute Configuration of Chiral Hemicage Metal Complexes Using Time-Dependent Density Functional Theory

Inorganic Chemistry ◽

10.1021/ic701804k ◽

2008 ◽

Vol 47 (3) ◽

pp. 974-979 ◽

Cited By ~ 23

Author(s):

Frederick J. Coughlin ◽

Karl D. Oyler ◽

Robert A. Pascal ◽

Stefan Bernhard

Keyword(s):

Density Functional Theory ◽

Metal Complexes ◽

Absolute Configuration ◽

Density Functional ◽

Time Dependent ◽

Functional Theory ◽

Determination Of Absolute Configuration ◽

Dependent Density

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Determination of the Absolute Configuration of [32](1,4)Barrelenophanedicarbonitrile Using Concerted Time-Dependent Density Functional Theory Calculations of Optical Rotation and Electronic Circular Dichroism

Journal of the American Chemical Society ◽

10.1021/ja049185q ◽

2004 ◽

Vol 126 (24) ◽

pp. 7514-7521 ◽

Cited By ~ 89

Author(s):

P. J. Stephens ◽

D. M. McCann ◽

F. J. Devlin ◽

J. R. Cheeseman ◽

M. J. Frisch

Keyword(s):

Density Functional Theory ◽

Absolute Configuration ◽

Density Functional ◽

Optical Rotation ◽

Density Functional Theory Calculations ◽

Time Dependent ◽

Functional Theory ◽

Electronic Circular Dichroism ◽

Dependent Density

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Time-dependent density functional theory-assisted absolute configuration determination of cis-dihydrodiol metabolite produced from isoflavone by biphenyl dioxygenase

Analytical Biochemistry ◽

10.1016/j.ab.2009.10.020 ◽

2010 ◽

Vol 397 (1) ◽

pp. 29-36 ◽

Cited By ~ 10

Author(s):

Jiyoung Seo ◽

Su-Il Kang ◽

Mihyang Kim ◽

Dongho Won ◽

Haruko Takahashi ◽

...

Keyword(s):

Density Functional Theory ◽

Absolute Configuration ◽

Density Functional ◽

Time Dependent ◽

Biphenyl Dioxygenase ◽

Functional Theory ◽

Dependent Density

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Time-dependent density functional theory calculations on the chiroptical properties of rubroflavin: Determination of its absolute configuration by comparison of measured and calculated CD spectra

International Journal of Quantum Chemistry ◽

10.1002/qua.10559 ◽

2003 ◽

Vol 93 (4) ◽

pp. 265-270 ◽

Cited By ~ 21

Author(s):

Yuekui Wang ◽

Gerhard Raabe ◽

Charlotte Repges ◽

Jörg Fleischhauer

Keyword(s):

Density Functional Theory ◽

Absolute Configuration ◽

Density Functional ◽

Density Functional Theory Calculations ◽

Time Dependent ◽

Cd Spectra ◽

Functional Theory ◽

Chiroptical Properties ◽

Dependent Density

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Electronic Excitations in Pyrrole: A Test Case for Determination of Chromophores in the Chromogenic Effects of Neurotoxic Hydrocarbons by Time-Dependent Density Functional Theory and Single-Excitation Configuration Interaction Methods

Journal of Molecular Spectroscopy ◽

10.1006/jmsp.2002.8622 ◽

2002 ◽

Vol 216 (1) ◽

pp. 81-89 ◽

Cited By ~ 9

Author(s):

Chang-Guo Zhan ◽

David A. Dixon

Keyword(s):

Density Functional Theory ◽

Configuration Interaction ◽

Density Functional ◽

Time Dependent ◽

Test Case ◽

Electronic Excitations ◽

Functional Theory ◽

Dependent Density

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An attempt to determine the absolute configuration of two ascolactone stereoisomers with time-dependent density functional theory

Chirality ◽

10.1002/chir.20266 ◽

2006 ◽

Vol 18 (6) ◽

pp. 413-418 ◽

Cited By ~ 13

Author(s):

Simon F. Seibert ◽

Gabriele M. König ◽

Elena Voloshina ◽

Gerhard Raabe ◽

Jörg Fleischhauer

Keyword(s):

Density Functional Theory ◽

Absolute Configuration ◽

Density Functional ◽

Time Dependent ◽

Functional Theory ◽

The Absolute ◽

Dependent Density

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Time Dependent Density Functional Theory description of giant resonances in transition metal complexes: The photoionization dynamics of Cr(CO)6

Chemical Physics ◽

10.1016/j.chemphys.2009.05.006 ◽

2009 ◽

Vol 361 (1-2) ◽

pp. 49-60 ◽

Cited By ~ 5

Author(s):

M. Stener ◽

G. Fronzoni ◽

P. Decleva

Keyword(s):

Density Functional Theory ◽

Transition Metal ◽

Metal Complexes ◽

Transition Metal Complexes ◽

Density Functional ◽

Time Dependent ◽

Giant Resonances ◽

Functional Theory ◽

Dependent Density

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Simulating Valence-to-Core X-ray Emission Spectroscopy of Transition Metal Complexes with Time-Dependent Density Functional Theory

Journal of Chemical Theory and Computation ◽

10.1021/acs.jctc.5b00763 ◽

2015 ◽

Vol 11 (12) ◽

pp. 5804-5809 ◽

Cited By ~ 26

Author(s):

Yu Zhang ◽

Shaul Mukamel ◽

Munira Khalil ◽

Niranjan Govind

Keyword(s):

Density Functional Theory ◽

Transition Metal ◽

Metal Complexes ◽

Transition Metal Complexes ◽

Emission Spectroscopy ◽

Density Functional ◽

Time Dependent ◽

Functional Theory ◽

X Ray ◽

Dependent Density

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Determination of Absolute Configuration Using Density Functional Theory Calculations of Optical Rotation and Electronic Circular Dichroism: Chiral Alkenes

The Journal of Organic Chemistry ◽

10.1021/jo060755+ ◽

2006 ◽

Vol 71 (16) ◽

pp. 6074-6098 ◽

Cited By ~ 117

Author(s):

D. M. McCann ◽

P. J. Stephens

Keyword(s):

Density Functional Theory ◽

Absolute Configuration ◽

Density Functional ◽

Optical Rotation ◽

Density Functional Theory Calculations ◽

Functional Theory ◽

Electronic Circular Dichroism ◽

Determination Of Absolute Configuration ◽

Circular Dichroïsm

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Determination of Absolute Configuration Using Optical Rotation Calculated Using Density Functional Theory

Organic Letters ◽

10.1021/ol0201714 ◽

2002 ◽

Vol 4 (26) ◽

pp. 4595-4598 ◽

Cited By ~ 74

Author(s):

P. J. Stephens ◽

F. J. Devlin ◽

J. R. Cheeseman ◽

M. J. Frisch ◽

C. Rosini

Keyword(s):

Density Functional Theory ◽

Absolute Configuration ◽

Density Functional ◽

Optical Rotation ◽

Functional Theory ◽

Determination Of Absolute Configuration

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Direct determination of exciton couplings from subsystem time-dependent density-functional theory within the Tamm–Dancoff approximation

The Journal of Chemical Physics ◽

10.1063/1.4774117 ◽

2013 ◽

Vol 138 (3) ◽

pp. 034104 ◽

Cited By ~ 28

Author(s):

Carolin König ◽

Nicolas Schlüter ◽

Johannes Neugebauer

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Direct Determination ◽

Time Dependent ◽

Functional Theory ◽

Dependent Density

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