Estimation of optical rotation of γ-alkylidenebutenolide, cyclopropylamine, cyclopropyl-methanol and cyclopropenone based compounds by a Density Functional Theory (DFT) approach

Iram Shahzadi; Aqsa Shaukat; Zeenat Zara; Muhammad Irfan; Bertil Eliasson; Khurshid Ayub; Javed Iqbal

doi:10.1002/chir.22737

Estimation of optical rotation of γ-alkylidenebutenolide, cyclopropylamine, cyclopropyl-methanol and cyclopropenone based compounds by a Density Functional Theory (DFT) approach

Chirality ◽

10.1002/chir.22737 ◽

2017 ◽

Vol 29 (10) ◽

pp. 634-647

Author(s):

Iram Shahzadi ◽

Aqsa Shaukat ◽

Zeenat Zara ◽

Muhammad Irfan ◽

Bertil Eliasson ◽

...

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Optical Rotation ◽

Functional Theory

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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

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Time-Dependent Density Functional Theory for Calculating Origin-Independent Optical Rotation and Rotatory Strength Tensors

ChemPhysChem ◽

10.1002/cphc.201100225 ◽

2011 ◽

Vol 12 (17) ◽

pp. 3224-3235 ◽

Cited By ~ 49

Author(s):

Jochen Autschbach

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Optical Rotation ◽

Time Dependent ◽

Functional Theory ◽

Dependent Density

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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 ◽

Cited By ~ 11

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

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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

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Tuned Range-Separated Time-Dependent Density Functional Theory Applied to Optical Rotation

Journal of Chemical Theory and Computation ◽

10.1021/ct200764g ◽

2011 ◽

Vol 8 (1) ◽

pp. 245-256 ◽

Cited By ~ 82

Author(s):

Monika Srebro ◽

Jochen Autschbach

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Optical Rotation ◽

Time Dependent ◽

Functional Theory ◽

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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Calculation of optical rotation with time-periodic magnetic-field-dependent basis functions in approximate time-dependent density-functional theory

The Journal of Chemical Physics ◽

10.1063/1.2032428 ◽

2005 ◽

Vol 123 (11) ◽

pp. 114103 ◽

Cited By ~ 72

Author(s):

Mykhaylo Krykunov ◽

Jochen Autschbach

Keyword(s):

Magnetic Field ◽

Density Functional Theory ◽

Density Functional ◽

Optical Rotation ◽

Basis Functions ◽

Time Dependent ◽

Functional Theory ◽

Field Dependent ◽

Time Periodic ◽

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 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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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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