Density functional theory vibrational circular dichroism

Stephens, P. J., Devlin, J. F., Chabalowski, C. F., Frisch, M. J, 1994, Ab Initio Calculations of Vibrational Absorption and Circular Dichroism Spectra Using SCF, MP2, and Density Functional Theory Force Fields , J. Phys. 

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. 

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... 

Freedman TB, Cao XL, Young DA et al (2002) Density functional theory calculations of vibrational circular dichroism in transition metal complexes Identification of solution conformations and mode of chloride ion association for (+)-tris(ethylenediaminato)cobalt (III). J Phys Chem A 106 3560-3565... 

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. 

Sadlej J, Dobrowolski JCz, Rode JE, Jamroz MH (2007) Density functional theory study on vibrational circular dichroism as a tool for analysis of intermolecular systems (1 1) cysteine-water complex conformations. J Phys Chem A 111 10703-10711... 

Devlin FJ, Stephens PJ, Cheeseman JR, Frisch MJ (1997) Ab initio prediction of vibrational absorption and circular dichroism spectra of chiral natural products using density functional theory camphor and fenchone. J Phys Chem A 101 6322-6333... 

Frimand K, Bohr H, Jalkanen KJ, Suhai S (2000) Structures, vibrational absorption and vibrational circular dichroism spectra of L-alanine in aqueous solution a density functional theory and RHF study. Chem Phys 255 165-194... 

At present, the density functional theory (DFT) prevails in calculations of the structural and spectral parameters of transition metal complexes [18]. For this reason, and thanks to our previous positive experience with simulation and interpretation of the UV-Vis, IR, electronic and vibrational circular dichroism (BCD and VCD) spectra of chiral vanadium complexes [19], we decided to use the DFT methods as the main tool in the present work as weU. We shall present the calculated molecular stractures, vibrational and electronic spectra, as well as the V chemical shifts of the chosen anions of the vanadium(V) tartrato complexes. Where applicable, results are confronted with the available experimental data, with the aim to assess the reliability of the individual methods for future calculations of a similar kind. 

Circular dichroism (CD) can be observed in the vibrational transitions of chiral molecules vibrational circular dichroism (VCD). An example of a VCD spectrum is shown in Figure 1, together with the corresponding unpolarized absorption spectrum. The sample is a 0.6 M solution of (lR,4jR)-(-i-)-cam-phor in CCI4. Here, we discuss the theoretical analysis of VCD spectra. The current state-of-the-art is illustrated in Figure 1, where VCD and absorption spectra of camphor, predicted within the harmonic approximation (HA) using ab initio density functional theory (DFT), are shown. 

Circular Dichroism Vibrational Configuration Interaction Configuration Interaction PCI-X and Applications Density Functional Theory (DFT), Hartree-Fock (HF), and the Self-consistent Field Magnetic Circular Dichroism of n Systems Molecular Magnetic Properties Nucleic Acid Conformation and Flexibility Modeling Using Molecular Mechanics Spectroscopy Computational Methods Stereochemistry Representation and Manipulation. 

Lattanzi A, Scettri A, Zanasi R, Devlin FJ, Stephens PJ. Absolute configuration assignment of norcamphor-derived furyl hydroperoxide using density functional theory calculations of optical rotation and vibrational circular dichroism. J. Org. Chem. 2010 75(7) 2179-2188. 

Stephens, P.J., McCann, D.M., Devlin, E.J., and Smith, A.B.lll (2006) Determination of the absolute configurations of natural products via density functional theory calculations of optical rotation, electronic circular dichroism, and vibrational drcular dichroism the cytotoxic sesquiterpene natural products quadrone, suberosenone, suberosanone, and suberosenol A acetate./. Nat. Prod., 69,1055—1064. 

---