Circular dichroism theory

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

The independent systems/perturbation model, as carried to second order in perturbation theory in Schipper s AICD (associate-induced circular dichroism) theory, makes the following prediction (8). In the case of the complexes ABn-Bj... (a composite complex) and A Bj and A"Bj (substituent complexes) where A,... 

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. 

Matsuo, K., Hiramatsu, H., Gekko, K., Namatame, H., Taniguchi, M., et al. Characterization of intermolecular structure of p2-microglobulin core fragments in amyloid fibrils by vacuum-ultraviolet circular dichroism spectroscopy and circular dichroism theory. J. Phys. Chem. B 118, 2785-2795 (2014)... 

Magnetic Circular Dichroism, Theory Nonlinear Optical Properties... 

See also Biochemical Applications of Raman Spectroscopy Biomacromolecular Applications of Circular Dichroism and ORD Carbohydrates Studied by NMR Circularly Polarized Luminescence and Fluorescence Detected Circular Dichroism Induced Circular Dichroism Magnetic Circular Dichroism, Theory Nucleic Acids and Nucleotides Studied Using Mass Spectrometry Organometallics Studied Using Mass Spectrometry Polymer Applications of IR and Raman Spectroscopy Proteins Studied Using NMR Spectroscopy Vibrational CD Spectrometers Vibrational CD, Theory. 

Ch. Brouder, and M. Hikam. Multiple scattering theory of magnetic x-ray circular dichroism. Phys. Rev. 

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. 

Ac, acetyl AONs, antisense oligonucleotides B, boat Bn, benzyl Bz, benzoyl C, chair CD, circular dichroism CO, carbon monoxide ConA, concanavalin A DAST, diethylaminosulfur trifluoride DFT, density functional theory DMDO, dimethyldiox-irane DMT, dimethoxytriphenylmethyl DNA, deoxyribonucleic acid dsDNA, double-stranded DNA E, envelope Fmoc, fluorenylmethyloxycarbonyl GlcNAc, /V-acetylglucosamine ITC, isothermal titration calorimetry kcat, catalytic rate constant Aa, association constant K, inhibition constant KM, Michaelis constant LiSPh, lithium thiophenolate LPS, lipopolysaccharide pM, micromolar MMT,... 

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. 

CALCULATION OF MAGNETIC CIRCULAR DICHROISM SPECTRA WITH TIME-DEPENDENT DENSITY FUNCTIONAL THEORY... 

Piepho, S. B. Schatz, P. N. Group Theory in Spectroscopy With Applications to Magnetic Circular Dichroism Wiley New York, NY, 1983. Stephens, P. J. Annu. Rev. Phys. Chem. 1974, 25, 201. 

A review of the Journal of Physical Chemistry A, volume 110, issues 6 and 7, reveals that computational chemistry plays a major or supporting role in the majority of papers. Computational tools include use of large Gaussian basis sets and density functional theory, molecular mechanics, and molecular dynamics. There were quantum chemistry studies of complex reaction schemes to create detailed reaction potential energy surfaces/maps, molecular mechanics and molecular dynamics studies of larger chemical systems, and conformational analysis studies. Spectroscopic methods included photoelectron spectroscopy, microwave spectroscopy circular dichroism, IR, UV-vis, EPR, ENDOR, and ENDOR induced EPR. The kinetics papers focused on elucidation of complex mechanisms and potential energy reaction coordinate surfaces. 

Empirical conformational energy calculations are performed on helical poly(2,3-quinoxaline)s to predict stable conformations. Two energy minimum conformations are found by varying the dihedral angle, y, between two adjacent quinoxaline units from 5 to 180°. Circular dichroism spectra are calculated for the two stable conformations (v - 45 and 135°) on the basis of exciton theory. 

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