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 ◽

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

Download Full-text

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 ◽

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

Download Full-text

Conformational Dependence of the Circular Dichroism Spectra of Single Amino Acids from Plane-Waves-Based Density Functional Theory Calculations

The Journal of Physical Chemistry B ◽

10.1021/jp5118568 ◽

2015 ◽

Vol 119 (14) ◽

pp. 4803-4811 ◽

Author(s):

E. Molteni ◽

G. Onida ◽

G. Tiana

Keyword(s):

Amino Acids ◽

Density Functional Theory ◽

Circular Dichroism ◽

Density Functional ◽

Plane Waves ◽

Density Functional Theory Calculations ◽

Circular Dichroism Spectra ◽

Functional Theory ◽

Circular Dichroïsm

Download Full-text

The inclusion complexes between [Zn(dmit)2]2− anion and cyclodextrins: studied by induced circular dichroism spectra and density functional theory calculations

Journal of Inclusion Phenomena and Macrocyclic Chemistry ◽

10.1007/s10847-010-9834-0 ◽

2010 ◽

Vol 69 (1-2) ◽

pp. 231-243 ◽

Author(s):

Qi Wang ◽

Rui He ◽

Xian Cheng ◽

Changsheng Lu

Keyword(s):

Density Functional Theory ◽

Circular Dichroism ◽

Inclusion Complexes ◽

Density Functional ◽

Density Functional Theory Calculations ◽

Induced Circular Dichroism ◽

Circular Dichroism Spectra ◽

Functional Theory ◽

Circular Dichroïsm ◽

Induced Circular Dichroism Spectra

Download Full-text

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 ◽

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

Download Full-text

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 ◽

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

Download Full-text

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 ◽

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

Download Full-text

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 ◽

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

Download Full-text

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 ◽

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

Download Full-text

Absolute Configuration Assignment of Norcamphor-Derived Furyl Hydroperoxide Using Density Functional Theory Calculations of Optical Rotation and Vibrational Circular Dichroism

The Journal of Organic Chemistry ◽

10.1021/jo902472b ◽

2010 ◽

Vol 75 (7) ◽

pp. 2179-2188 ◽

Author(s):

Alessandra Lattanzi ◽

Arrigo Scettri ◽

Riccardo Zanasi ◽

Frank J. Devlin ◽

Philip J. Stephens

Keyword(s):

Density Functional Theory ◽

Circular Dichroism ◽

Absolute Configuration ◽

Density Functional ◽

Optical Rotation ◽

Density Functional Theory Calculations ◽

Vibrational Circular Dichroism ◽

Functional Theory ◽

Configuration Assignment ◽

Circular Dichroïsm

Download Full-text

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 ◽

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

Download Full-text