Ab InitioPrediction of Vibrational Absorption and Circular Dichroism Spectra of Chiral Natural Products Using Density Functional Theory:  Camphor and Fenchone

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

doi:10.1021/jp9712359

Ab InitioPrediction of Vibrational Absorption and Circular Dichroism Spectra of Chiral Natural Products Using Density Functional Theory: Camphor and Fenchone

The Journal of Physical Chemistry A ◽

10.1021/jp9712359 ◽

1997 ◽

Vol 101 (35) ◽

pp. 6322-6333 ◽

Cited By ~ 63

Author(s):

F. J. Devlin ◽

P. J. Stephens ◽

J. R. Cheeseman ◽

M. J. Frisch

Keyword(s):

Density Functional Theory ◽

Natural Products ◽

Circular Dichroism ◽

Density Functional ◽

Circular Dichroism Spectra ◽

Functional Theory ◽

Vibrational Absorption ◽

Circular Dichroïsm

Ab Initio Prediction of Vibrational Absorption and Circular Dichroism Spectra of Chiral Natural Products Using Density Functional Theory: α-Pinene

The Journal of Physical Chemistry A ◽

10.1021/jp971905a ◽

1997 ◽

Vol 101 (51) ◽

pp. 9912-9924 ◽

Cited By ~ 91

Author(s):

F. J. Devlin ◽

P. J. Stephens ◽

J. R. Cheeseman ◽

M. J. Frisch

Keyword(s):

Density Functional Theory ◽

Natural Products ◽

Circular Dichroism ◽

Ab Initio ◽

Density Functional ◽

Circular Dichroism Spectra ◽

Functional Theory ◽

Vibrational Absorption ◽

Ab Initio Prediction ◽

Circular Dichroïsm

Density Functional Theory Calculations of Vibrational Absorption and Circular Dichroism Spectra of Dimethyl-l-tartrate

The Journal of Physical Chemistry A ◽

10.1021/jp037698y ◽

2004 ◽

Vol 108 (18) ◽

pp. 4080-4086 ◽

Cited By ~ 29

Author(s):

Thierry Buffeteau ◽

Laurent Ducasse ◽

Aurélie Brizard ◽

Ivan Huc ◽

Reiko Oda

Keyword(s):

Density Functional Theory ◽

Circular Dichroism ◽

Density Functional ◽

Density Functional Theory Calculations ◽

Circular Dichroism Spectra ◽

Functional Theory ◽

Vibrational Absorption ◽

Circular Dichroïsm

Structures, vibrational absorption and vibrational circular dichroism spectra of L-alanine in aqueous solution: a density functional theory and RHF study

Chemical Physics ◽

10.1016/s0301-0104(00)00069-0 ◽

2000 ◽

Vol 255 (2-3) ◽

pp. 165-194 ◽

Cited By ~ 63

Author(s):

K. Frimand ◽

H. Bohr ◽

K.J. Jalkanen ◽

S. Suhai

Keyword(s):

Aqueous Solution ◽

Density Functional Theory ◽

Circular Dichroism ◽

Density Functional ◽

Vibrational Circular Dichroism ◽

Circular Dichroism Spectra ◽

Functional Theory ◽

Vibrational Absorption ◽

Circular Dichroïsm

Determination of Intermolecular Hydrogen Bonded Conformers of α-Aryloxypropanoic Acids Using Density Functional Theory Predictions of Vibrational Absorption and Vibrational Circular Dichroism Spectra

Journal of Chemical Theory and Computation ◽

10.1021/ct049905j ◽

2005 ◽

Vol 1 (3) ◽

pp. 506-514 ◽

Cited By ~ 27

Author(s):

Jiangtao He ◽

Prasad L. Polavarapu

Keyword(s):

Density Functional Theory ◽

Circular Dichroism ◽

Density Functional ◽

Vibrational Circular Dichroism ◽

Circular Dichroism Spectra ◽

Functional Theory ◽

Vibrational Absorption ◽

Circular Dichroïsm ◽

Hydrogen Bonded

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):

Density Functional Theory ◽

Natural Products ◽

Circular Dichroism ◽

Density Functional ◽

Optical Rotation ◽

Density Functional Theory Calculations ◽

Vibrational Circular Dichroism ◽

Functional Theory ◽

Circular Dichroïsm

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):

Density Functional Theory ◽

Natural Products ◽

Circular Dichroism ◽

Density Functional ◽

Optical Rotation ◽

Density Functional Theory Calculations ◽

Vibrational Circular Dichroism ◽

Functional Theory ◽

Circular Dichroïsm

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):

Density Functional Theory ◽

Natural Products ◽

Circular Dichroism ◽

Density Functional ◽

Density Functional Theory Calculations ◽

Vibrational Circular Dichroism ◽

Functional Theory ◽

The Absolute ◽

Circular Dichroïsm

Prediction of Vibrational Circular Dichroism Spectra Using Density Functional Theory: Camphor and Fenchone

Journal of the American Chemical Society ◽

10.1021/ja961219+ ◽

1996 ◽

Vol 118 (26) ◽

pp. 6327-6328 ◽

Cited By ~ 50

Author(s):

F. J. Devlin ◽

P. J. Stephens ◽

J. R. Cheeseman ◽

M. J. Frisch

Keyword(s):

Density Functional Theory ◽

Circular Dichroism ◽

Density Functional ◽

Vibrational Circular Dichroism ◽

Circular Dichroism Spectra ◽

Functional Theory ◽

Circular Dichroïsm

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

ChemInform ◽

10.1002/chin.200806164 ◽

2008 ◽

Vol 39 (6) ◽

Author(s):

Philip J. Stephens ◽

Jian-Jung Pan ◽

Karsten Krohn

Keyword(s):

Density Functional Theory ◽

Natural Products ◽

Circular Dichroism ◽

Density Functional ◽

Density Functional Theory Calculations ◽

Vibrational Circular Dichroism ◽

Functional Theory ◽

The Absolute ◽

Circular Dichroïsm

Revising the Absolute Configurations of Coatlines via Density Functional Theory Calculations of Electronic Circular Dichroism Spectra

Chirality ◽

10.1002/chir.22129 ◽

2012 ◽

Vol 25 (3) ◽

pp. 180-184 ◽

Cited By ~ 13

Author(s):

Gregory Genta-Jouve ◽

Lionel Weinberg ◽

Vincent Cocandeau ◽

Yannick Maestro ◽

Olivier Paul Thomas ◽

...

Keyword(s):

Density Functional Theory ◽

Circular Dichroism ◽

Density Functional ◽

Density Functional Theory Calculations ◽

Circular Dichroism Spectra ◽

Functional Theory ◽

Electronic Circular Dichroism ◽

The Absolute ◽

Circular Dichroïsm