Circular dichroism intensities

Danya Yang and Arvi Rauk, The A Priori Calculation of Vibrational Circular Dichroism Intensities. 

Azobenzene-appending p-CD (114) exhibits a positive circular dichroism band around 345 nm associated with the azobenzene 77-77 transtion for the trans form, whereas it exhibits strong positive and negative bands at 312 and 425 nm, respectively, after photoirradiation [104], The circular dichroism intensities of trans and cis forms of 114 decrease upon guest addition, and the analysis... 

R. Dutler and A. Rauk,/. Am. Chem. Soc., Ill, 6957 (1989). Calculated Infrared Absorption and Vibrational Circular Dichroism Intensities of Oxirane and its Deuterated Analogs. 

Dutler R, Rauk A (1989) Calculated infrared-absorption and vibrational circular-dichroism intensities of oxirane and its deuterated analogs. J Am Chem Soc 111 6957-6966... 

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... 

Bak KL, Bludsky O, Jorgensen P. Ab initio calculations of anharmonic vibrational circular dichroism intensities of /ran.v-2,3-didcutcrio-oxiranc. J Chem Phys 1995 103 10548-10555. 

Figure 5.10 Effects of a chemical denaturant (GuHCl) on the Intrinsic fluorescence and circular dichroism intensity of a protein in solution...

The following experimental data have been obtained for the fluorescence intensity (F) and circular dichroism intensity (CD) of a protein solution at different temperatures. 

We give here a description of the practicalities to consider if one undertakes the computation of vibrational circular dichroism intensities. Some of these will be general for any of the theoretical approaches, and some will be specific for the VCT method which we have implemented at the ab initio level. 

T. B. Freedman and L. A. Nafie, in Non-Linear Optics, Part 3. M. Evans and S. Kielich, Eds., Advances in Chemical Physics Series, Vol LXXXV, John Wiley Sons, New York, 1994, pp. 207-263. Theoretical Formalism and Models for Vibrational Circular Dichroism Intensities. 

L. D. Barron, in Molecular Light Scattering and Optical Activity, Cambridge University Press, Cambridge, U.K., 1982, pp. 317-321. P. L. Polavarapu, Mol. Phys., 49, 645 (1983). A Comparison of Bond Moment and Charge Flow Models for Vibrational Circular Dichroism Intensities. J. R. Escribano, T. B. Freedman, and 1- A. Nafie, /. Phys. Chem., 91, 46 (1987). A Bond-Origin-Independent Formulation of the Bond Dipole Model of Vibrational Circular Dichroism. 

Locally Distributed Origin Gauge Calculations of Vbrational Circular Dichroism Intensity Formulation and Application to (S,S)-Oxirane-2,3-2H2. 

D. Yang and A. Rauk, /. Chem. Phys., 100, 7995 (1994). Vibrational Circular Dichroism Intensities Calculations by Ab Initio Second Order M0lle PIesset Vibronic Coupling Theory. 

F. Faglioni, P. Lazzeretti, M. Malagoli, and R. Zanasi, J. Phys. Chem, 97, 2535 (1993). Calculation of Infrared and Vibrational Circular Dichroism Intensities via Nuclear Electromagnetic Shielding. 

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