Vibrational circular dichroism theory

Nafie LA, Walnut TH (1977) Vibrational circular-dichroism theory - localized molecular-orbital model. Chem Phys Lett 49 441 146... 

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... 

Buckingham AD, Fowler PW, Galwas PA (1987) Velocity-dependent property surfaces and the theory of vibrational circular-dichroism. Chem Phys 112 1-14... 

Stephens PJ (1985) Theory of vibrational circular-dichroism. J Phys Chem 89 748-752... 

Nafie LA (1992) Velocity-gauge formalism in the theory of vibrational circular-dichroism and infrared-absorption. J Chem Phys 96 5687-5702... 

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... 

Yang D, Rauk A (1992) Vibrational circular dichroism intensities ab initio vibronic coupling theory using the distributed origin gauge. J Chem Phys 97 6517-6534... 

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... 

Optical rotation (OR), optical rotatory dispersion (ORD), electronic circular dichroism (BCD), and vibrational circular dichroism (VCD) provide spectral information nniqne to enantiomers, allowing for the determination of absolute configuration. Recent theoretical developments in DFT, using time-dependent density fnnctional theory (TD-DFT), provide the means for computing OR, ORD, and Similar theoretical development with coupled-cluster theory,... 

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. 

A Theory of Vibrational Circular Dichroism in Terms of Vibronic Interactions. 

Abstract The Vibrational Circular Dichroism (VCD) spectroscopy has been developing rapidly in both experimental and theoretical aspects. Currently, the VCD has become one of the most effective and reliable spectroscopic technique to determine the absolute configuration of chiral molecules. Its success is related to the availability of instrumentation and software for quantum-chemical calculation of the spectra. Nowadays, large parts of the VCD spectra can be trustfully predicted by theory and critically verified by confiding experiment, and vice versa. In the last decade, several theoretical and experimental VCD studies reported on VCD chirality transfer phenomenon occurring when an achiral molecule becomes VCD active as a result of intermolecular interactions with a chiral one. There are still some theoretical and experimental uncertainties about the VCD chirality transfer, however, benefits from an comprehensive use of the phenomenon can push our ability to diversify the intermolecular complexes and deepen our understanding of intermolecular interactions. This chapter is a review of the computational studies on VCD chirality transfer phenomenon supported by the experimental references, and ended by perspectives. 

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... 

Stephens PJ, Devlin FJ (2007) Vibrational circular dichroism. In Mennucci B, Cammi R (eds) Continuum solvation models in chemical physics. From theory to appUcation. WUey, New York, p 180... 

Bak KL, J0rgensen P, Helgaker T, Ruud K, Jensen HJAa (1993) Gauge-origin independent multiconfigurational self-consistent-field theory for vibrational circular dichroism. J Chem Phys 98 8873-8887... 

Devlin FJ, Stephens PJ, Cheeseman JR, Frisch MJ (1996) Prediction of vibrational circular dichroism spectra using density functional theory camphor tmd fenchone. J Am Chem Soc 118 6327-6328... 

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... 

L. A. Nafie and T. H. Walnut, Chem. Phys. Lett., 49, 441 (1977). Vibrarional Circular Dichroism Theory A Localized Molecular Orbital Model. T. H. Walnut and L. A. Nafie, ]. Chem. Phys., 67, 1491 (1977). Infrared Absorption and the Born-Oppenheimer Approximation. I. Vibrational Intensity Expression. T. H. Walnut and L. A. Nafie, J. Chem. Phys., 67, 1501 (1977). Infrared Absorption and the Born-Oppenheimer Approximation. II. Vibrational Circular Dichroism. 

L. A. Nafie, /. Phys. Chem., 96, 5687 (1992). Velocity-Gauge Formalism in the Theory of Vibrational Circular Dichroism and Infrared Absorption. 

D. Yang and A. Rauk, J. Chem. Phys., 97,6517 (1992). Vibrational Circular Dichroism Ab Inido Vibronic Coupling Theory Using the Distribute Origin Gauge. 

K. L. Bak, P. Jorgensen, T. Helgaker, K. Ruud, and H. J. A. Jensen, /. Chem. Phys., 98,8873 (1993). (jauge-Origin Independent Multiconfigurational Self-Consistent-Field Theory for Vibrational Circular Dichroism. 

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