Density Functional Theory configuration determination

The majority of the molecular-scale information concerning the effects of structure and local chemistry on proton dissociation and separation in PEM fragments alluded to previously " were initially determined using HE theory and split valence local basis sets. Refinements to the equilibrium configurations were made using both Mailer-Plesset (MP) perturbation schemes and hybrid density functional theory (described below). 

Stephens PJ, Pan JJ, Krohn K. Determination of the Absolute Configurations of Pharmacological Natural Products via Density Functional Theory Calculations of Vibrational Circular Dichroism The New Cytotoxic Iridoid Piismatomerin. Journal of Organic Chemistry 2007 72(20) 7641-7649. 

P.J. Stephens et al., Determination of absolute configuration using optical rotation calculated using density functional theory. Org. Lett. 4, 4595-4598 (2002)... 

Keywords Absolute configuration and conformation determinations Density functional theory Induced solvent chirality Transient VCD measurements Vibrational circular dichroism... 

Yang GC, Ha T, Fan E et al (2010) Determination of the absolute configurations of synthetic daunorubicin analogues using vibrational circular dichroism spectroscopy and density functional theory. Chirality 22 734—743... 

Stephens, R J. McCaim, D. M. Cheeseman, J. R. Frisch, M. J. 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 , Chirality 2005,17, S52-S64. 

Stephens, P. J. Pan, J. J. Krohn, K. Determination of the absolute configurations of pharmacological natural products via density functional theory calculations of vibrational circular dichroism the bew cytotoxic iridoidprismatomerin, / Org. Chem. 2007, 72, 7641-7649. 

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