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

P. J. Stephens; D. M. McCann; F. J. Devlin; J. R. Cheeseman; M. J. Frisch

doi:10.1021/ja049185q

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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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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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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Determination of absolute configurations of chiral molecules using ab initio time-dependent Density Functional Theory calculations of optical rotation: How reliable are absolute configurations obtained for molecules with small rotations?

Chirality ◽

10.1002/chir.20109 ◽

2005 ◽

Vol 17 (S1) ◽

pp. S52-S64 ◽

Cited By ~ 159

Author(s):

P.J. Stephens ◽

D.M. McCann ◽

J.R. Cheeseman ◽

M.J. Frisch

Keyword(s):

Density Functional Theory ◽

Ab Initio ◽

Density Functional ◽

Optical Rotation ◽

Density Functional Theory Calculations ◽

Time Dependent ◽

Chiral Molecules ◽

Functional Theory ◽

Dependent Density

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A Magnetic and Electronic Circular Dichroism Study of Azurin, Plastocyanin, Cucumber Basic Protein, and Nitrite Reductase Based on Time-Dependent Density Functional Theory Calculations

The Journal of Physical Chemistry A ◽

10.1021/jp101372s ◽

2010 ◽

Vol 114 (21) ◽

pp. 6308-6321 ◽

Cited By ~ 11

Author(s):

Hristina R. Zhekova ◽

Michael Seth ◽

Tom Ziegler

Keyword(s):

Density Functional Theory ◽

Nitrite Reductase ◽

Density Functional ◽

Basic Protein ◽

Density Functional Theory Calculations ◽

Time Dependent ◽

Functional Theory ◽

Electronic Circular Dichroism ◽

Circular Dichroïsm ◽

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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Determination of the absolute configuration of chiral molecules via density functional theory calculations of vibrational circular dichroism and optical rotation: The chiral alkane D3-anti-trans-anti-trans-anti-trans-perhydrotriphenylene

Theoretical Chemistry Accounts ◽

10.1007/s00214-006-0245-7 ◽

2007 ◽

Vol 119 (1-3) ◽

pp. 19-28 ◽

Cited By ~ 19

Author(s):

P. J. Stephens ◽

F. J. Devlin ◽

S. Schürch ◽

J. Hulliger

Keyword(s):

Density Functional Theory ◽

Absolute Configuration ◽

Density Functional ◽

Optical Rotation ◽

Density Functional Theory Calculations ◽

Vibrational Circular Dichroism ◽

Chiral Molecules ◽

Functional Theory ◽

The Absolute

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Time Dependent Density Functional Theory Calculations for Electronic Circular Dichroism Spectra and Optical Rotations of Conformationally Flexible Chiral Donor−Acceptor Dyad

The Journal of Organic Chemistry ◽

10.1021/jo061855i ◽

2006 ◽

Vol 71 (26) ◽

pp. 9797-9806 ◽

Cited By ~ 34

Author(s):

Tadashi Mori ◽

Yoshihisa Inoue ◽

Stefan Grimme

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Density Functional Theory Calculations ◽

Time Dependent ◽

Functional Theory ◽

Electronic Circular Dichroism ◽

Donor Acceptor ◽

Optical Rotations ◽

Circular Dichroïsm ◽

Dependent Density

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ChemInform Abstract: Density Functional Theory Calculations of the Optical Rotation and Electronic Circular Dichroism: The Absolute Configuration of the Highly Flexible trans-Isocytoxazone Revised.

ChemInform ◽

10.1002/chin.201011206 ◽

2010 ◽

Vol 41 (11) ◽

pp. no-no

Author(s):

Marcin Kwit ◽

Maria D. Rozwadowska ◽

Jacek Gawronski ◽

Agnieszka Grajewska

Keyword(s):

Density Functional Theory ◽

Circular Dichroism ◽

Absolute Configuration ◽

Density Functional ◽

Optical Rotation ◽

Density Functional Theory Calculations ◽

Functional Theory ◽

Electronic Circular Dichroism ◽

The Absolute ◽

Circular Dichroïsm

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ABSOLUTE CONFIGURATION ASSIGNMENT IN RACEMIC trans-STILBENE OXIDE USING CHIRAL LIQUID CHROMATOGRAPHY WITH COMBINED CHIROPTICAL DETECTION AND TIME-DEPENDENT DENSITY FUNCTIONAL THEORY CALCULATIONS

Journal of the Chilean Chemical Society ◽

10.4067/s0717-97072016000100006 ◽

2016 ◽

Vol 61 (1) ◽

pp. 2777-2779 ◽

Cited By ~ 2

Author(s):

JUAN P CASTILLO-GONZÁLEZ ◽

NATALIA I GONZÁLEZ-PEÑA ◽

MARCELO A MUÑOZ

Keyword(s):

Density Functional Theory ◽

Liquid Chromatography ◽

Absolute Configuration ◽

Density Functional ◽

Density Functional Theory Calculations ◽

Time Dependent ◽

Functional Theory ◽

Configuration Assignment ◽

Trans Stilbene ◽

Dependent Density

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Absolute Configuration of Natural Cyclohexene Oxides by Time Dependent Density Functional Theory Calculation of the Optical Rotation: The Absolute Configuration of (−)-Sphaeropsidone and (−)-Episphaeropsidone Revised

The Journal of Organic Chemistry ◽

10.1021/jo070806i ◽

2007 ◽

Vol 72 (18) ◽

pp. 6680-6691 ◽

Cited By ~ 26

Author(s):

Benedetta Mennucci ◽

Michele Claps ◽

Antonio Evidente ◽

Carlo Rosini

Keyword(s):

Density Functional Theory ◽

Absolute Configuration ◽

Density Functional ◽

Optical Rotation ◽

Density Functional Theory Calculation ◽

Time Dependent ◽

Functional Theory ◽

Cyclohexene Oxides ◽

Theory Calculation ◽

Dependent Density

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