Vibrational circular dichroism analysis

Vibrational circular dichroism (VCD) reflects the stereochemistry of a chiral molecule172. According to Stephens173, analysis and prediction of VCD spectra can be carried... 

Wang, F., Polavarapu, P. L., Schurig. V., and Schmidt, R. (2002) Absolute configuration and conformational analysis of a degradation product of the inhalation anesthetic sevoflurane a vibrational circular dichroism study. Chirality, 14, 618-624. 

Baumruk V. Pancoska P. Keiderling TA. Prediction of secondary structure using statistical analysis of electronic and vibrational circular dichroism and Fourier transform infrared spectra of proteins in H2O. J Mol Biol 1996 259 774-791. 

Jalkanen K, Suhai S (1996) N-Acetyl-L-alanine N -methylamide a density functional analysis of the vibrational absorption and vibrational circular dichroism spectra Chem Phys 208 81-116... 

We report here the analysis of vibrational circular dichroism VCD spectra for the cis and trans cyclic isomers of H2NC4HCHO in gas-phase and in war ter. This report represents a part of the material elaborated for a talk at the 39th Sanibel Symposium and successively published on the International Journal of Quantum Chemistry ... 

Vibrational circular dichroism (VCD) was developed as a supplementary technique in the 1970s, and is the IR counterpart of CD [398]. VCD measures the differential absorption of left and right circularly polarized IR light by chiral molecules. Since there are more spectral lines in the IR region than in the UV and each can have a chiral response, a more elaborate stereochemical and structural analysis is possible than on the basis of CD. Researchers have started to use VCD for conformational studies of all classes of chiral molecules, especially carbohydrates [399]. 

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... 

CD), vibrational circular dichroism (VCD), Raman optical activity (ROA)), (5) XRD data for fiber samples of polymers, (6) direct miaoscopic observation, or (7) single-crystal X-ray analysis. 

Munoz MA, Munoz O, Joseph-Nathan P (2010) Absolute configuration determination and conformational analysis of (-)-(3S,6S)-3a,6P-diacetoxytropane using vibrational circular dichroism and DFT techniques. Chirality 22 (Copyright (C) 2012 American Chemical Society (ACS). All Rights Reserved.) 234-241. doi 10.1002/chir.20734... 

P. Malon, L. J. Mickley, K. M. Sluis, C. N. Tam, T. A. Keiderling, S. Kamath, J. Dang, and J. S. Chickos,/. Phys. Chem., 96, 10139 (1992). Vibrational Circular Dichroism Study of (25,3S)-Dideuteriobutyroiactone. Synthesis, Normal Mode Analysis, and Comparison of Experimental and Calculated Spectra. 

Pancoska, P., Wang, L., Keiderling, T.A. Frequency analysis of infrared absorption and vibrational circular dichroism of proteins in D2O solution. Protein Sci. 2, 411 19 (1993)... 

Raman optical activity (ROA) or, more precisely, spontaneous vibrational Raman optical activity scattering is, like vibrational circular dichroism (VCD), a spectroscopic method that directly probes the chirality, or handedness, of molecular vibrations. ROA and VCD therefore have an obvious stereochemical potential. That such phenomena could yield structural information not otherwise available was realized long before their measurement became feasible and the first observations of ROA and VCD date back only a quarter of a century. For ROA, measurement was preceded by a detailed theoretical analysis and, perhaps inevitably so in view of the experimental difficulties, some false claims of its observation. 

Keiderling TA (1990) Vibrational circular dichroism. Comparison of technique and practical considerations. In Ferraro JR and Krishnans K (eds) Practical Fourier Transform Infrared Spectroscopy. Industrial and Laboratory Chemical Analysis, pp 203-284. San Diego Academic Press. 

Keiderling TA (1996) Vibrational circular dichroism - applications to conformational analysis of biomolecules. In Fasman GD (ed) Circular Dichroism and the Conformational Analysis of Biomolecules, pp 555-598. New York VCH. 

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. 

Bout P et al (2008) Vibrational circular dichroism and IR spectral analysis as a test of theoretical conformational modeling for a cyclic hexapeptide. Chirality 20 1104—1119... 

Jalkanen KJ et al (2003) Vibrational analysis of various isotopomers of L-alanyl-L-alanine in aqueous solution vibrational absorption, vibrational circular dichroism, Raman, and Raman optical activity spectra. Int J Quantum Chem 92 239-259... 

The group started with one professor (Patrick Bultinck) appointed in October 2001 and one Ph.D. student and started activities over a widespread range of areas including computational medicinal chemistry and chiroptical vibrational spectroscopy. At the beginning, the research was rather application directed with emphasis on conformational analysis, QSAR, and electronegativity equalization in medicinal chemistry and combined experimental/ computational studies in Vibrational Circular Dichroism (VCD). 

The development of the MPE method opened an avenue to the theoretical analysis of solvent effects on chemical and physico-chemical properties. The method was intensively applied to spectroscopical properties in the 1980s [28] including NMR nuclear quadrupole coupling [29,30], spin-spin coupling constants [31], IR spectra [28,32-34] vibrational polarizabilities [35], as well as UV-V and circular dichroism spectra [36-38],... 

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