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132 related items for PubMed ID: 12489938

  • 1. Determination of absolute configuration using optical rotation calculated using density functional theory.
    Stephens PJ, Devlin FJ, Cheeseman JR, Frisch MJ, Rosini C.
    Org Lett; 2002 Dec 26; 4(26):4595-8. PubMed ID: 12489938
    [Abstract] [Full Text] [Related]

  • 2. Determination of absolute configuration using density functional theory calculation of optical rotation: chiral alkanes.
    McCann DM, Stephens PJ, Cheeseman JR.
    J Org Chem; 2004 Dec 10; 69(25):8709-17. PubMed ID: 15575747
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  • 3. 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?
    Stephens PJ, McCann DM, Cheeseman JR, Frisch MJ.
    Chirality; 2005 Dec 10; 17 Suppl():S52-64. PubMed ID: 15747317
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  • 6. Determination of absolute configuration using concerted ab Initio DFT calculations of electronic circular dichroism and optical rotation: bicyclo[3.3.1]nonane diones.
    Stephens PJ, McCann DM, Butkus E, Stoncius S, Cheeseman JR, Frisch MJ.
    J Org Chem; 2004 Mar 19; 69(6):1948-58. PubMed ID: 15058939
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  • 8. Determination of the absolute configurations of natural products using TDDFT optical rotation calculations: the iridoid oruwacin.
    Stephens PJ, Pan JJ, Devlin FJ, Cheeseman JR.
    J Nat Prod; 2008 Feb 19; 71(2):285-8. PubMed ID: 18211006
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  • 9. Determination of absolute configuration using density functional theory calculations of optical rotation and electronic circular dichroism: chiral alkenes.
    McCann DM, Stephens PJ.
    J Org Chem; 2006 Aug 04; 71(16):6074-98. PubMed ID: 16872191
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  • 10. Determination of the absolute configurations of natural products via density functional theory calculations of optical rotation, electronic circular dichroism, and vibrational circular dichroism: the cytotoxic sesquiterpene natural products quadrone, suberosenone, suberosanone, and suberosenol A acetate.
    Stephens PJ, McCann DM, Devlin FJ, Smith AB.
    J Nat Prod; 2006 Jul 04; 69(7):1055-64. PubMed ID: 16872144
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  • 12. Assignment of the absolute configuration of [n]-ladderanes by TD-DFT optical rotation calculations.
    Zuber G, Goldsmith MR, Beratan DN, Wipf P.
    Chirality; 2005 Oct 04; 17(8):507-10. PubMed ID: 16121333
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  • 13. Ab initio prediction of optical rotation: comparison of density functional theory and Hartree-Fock methods for three 2,7,8-trioxabicyclo[3.2.1]octanes.
    Stephens PJ, Devlin FJ, Cheeseman JR, Frisch MJ.
    Chirality; 2002 May 05; 14(4):288-96. PubMed ID: 11968068
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  • 15. Time-dependent density functional calculations of optical rotatory dispersion including resonance wavelengths as a potentially useful tool for determining absolute configurations of chiral molecules.
    Autschbach J, Jensen L, Schatz GC, Tse YC, Krykunov M.
    J Phys Chem A; 2006 Feb 23; 110(7):2461-73. PubMed ID: 16480306
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  • 17. Time dependent density functional theory calculations for electronic circular dichroism spectra and optical rotations of conformationally flexible chiral donor-acceptor dyad.
    Mori T, Inoue Y, Grimme S.
    J Org Chem; 2006 Dec 22; 71(26):9797-806. PubMed ID: 17168599
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  • 18. Determination of the absolute configurations of natural products via density functional theory calculations of vibrational circular dichroism, electronic circular dichroism and optical rotation: the schizozygane alkaloid schizozygine.
    Stephens PJ, Pan JJ, Devlin FJ, Urbanová M, Hájícek J.
    J Org Chem; 2007 Mar 30; 72(7):2508-24. PubMed ID: 17338574
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  • 19. Determination of absolute configuration using vibrational circular dichroism spectroscopy: the chiral sulfoxide 1-thiochromanone S-oxide.
    Devlin FJ, Stephens PJ, Scafato P, Superchi S, Rosini C.
    Chirality; 2002 May 15; 14(5):400-6. PubMed ID: 11984755
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  • 20. Ab initio calculations of nonlinear optical rotation by several small chiral molecules and by uridine stereoisomers.
    Qu W, Tabisz GC.
    J Chem Phys; 2006 May 14; 124(18):184305. PubMed ID: 16709104
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