Determination of Absolute Configuration Using Density Functional Theory Calculation of Optical Rotation:  Chiral Alkanes

D. M. McCann; P. J. Stephens; J. R. Cheeseman

doi:10.1021/jo048571n

Determination of Absolute Configuration Using Density Functional Theory Calculation of Optical Rotation: Chiral Alkanes

The Journal of Organic Chemistry ◽

10.1021/jo048571n ◽

2004 ◽

Vol 69 (25) ◽

pp. 8709-8717 ◽

Cited By ~ 46

Author(s):

D. M. McCann ◽

P. J. Stephens ◽

J. R. Cheeseman

Keyword(s):

Density Functional Theory ◽

Absolute Configuration ◽

Density Functional ◽

Optical Rotation ◽

Density Functional Theory Calculation ◽

Functional Theory ◽

Determination Of Absolute Configuration ◽

Theory Calculation

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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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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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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 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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Absolute Configuration Assignment of a Paraconic Acid Derivative via Vibrational Circular Dichroism Spectroscopy and Density Functional Theory Calculation

Chirality ◽

10.1002/chir.22553 ◽

2015 ◽

Vol 28 (2) ◽

pp. 110-115 ◽

Cited By ~ 4

Author(s):

Sara Meninno ◽

Paola Rizzo ◽

Sergio Abbate ◽

Giovanna Longhi ◽

Giuseppe Mazzeo ◽

...

Keyword(s):

Density Functional Theory ◽

Acid Derivative ◽

Absolute Configuration ◽

Density Functional ◽

Density Functional Theory Calculation ◽

Vibrational Circular Dichroism ◽

Functional Theory ◽

Configuration Assignment ◽

Theory Calculation ◽

Circular Dichroïsm

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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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Absolute Configuration and Conformation Analysis of 1-Phenylethanol by Matrix-Isolation Infrared and Vibrational Circular Dichroism Spectroscopy Combined with Density Functional Theory Calculation

The Journal of Physical Chemistry A ◽

10.1021/jp068448v ◽

2007 ◽

Vol 111 (35) ◽

pp. 8598-8605 ◽

Cited By ~ 23

Author(s):

Kei Shin-ya ◽

Hiromu Sugeta ◽

Saeko Shin ◽

Yoshiaki Hamada ◽

Yukiteru Katsumoto ◽

...

Keyword(s):

Density Functional Theory ◽

Absolute Configuration ◽

Density Functional ◽

Density Functional Theory Calculation ◽

Matrix Isolation ◽

Vibrational Circular Dichroism ◽

Conformation Analysis ◽

Functional Theory ◽

Theory Calculation ◽

Configuration And Conformation

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Corrosion-induced microstructure degradation of copper in sulfide-containing simulated anoxic groundwater studied by synchrotron high-energy X-ray diffraction and ab-initio density functional theory calculation

Corrosion Science ◽

10.1016/j.corsci.2021.109390 ◽

2021 ◽

Vol 184 ◽

pp. 109390

Author(s):

Fan Zhang ◽

Cem Örnek ◽

Min Liu ◽

Timo Müller ◽

Ulrich Lienert ◽

...

Keyword(s):

Density Functional Theory ◽

Ab Initio ◽

Density Functional ◽

Density Functional Theory Calculation ◽

High Energy ◽

X Ray Diffraction ◽

Functional Theory ◽

X Ray ◽

Theory Calculation

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Ordered boron phosphorus codoped graphene realizing widely tunable quasi Dirac-cone gap

Journal of Materials Chemistry C ◽

10.1039/d0tc04998k ◽

2021 ◽

Vol 9 (12) ◽

pp. 4316-4321

Author(s):

L.-B. Meng ◽

S. Ni ◽

Z. M. Zhang ◽

S. K. He ◽

W. M. Zhou

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Density Functional Theory Calculation ◽

Dirac Cone ◽

Functional Theory ◽

Theory Calculation

Density functional theory calculation predicts a novel ordered boron phosphorus codoped graphene realizing a widely tunable Dirac-cone gap.

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