ECD cotton effect approximated by the Gaussian curve and other methods

Abstract

To determine the absolute configuration of chiral compounds, theoretical calculations of ECD spectra have been extensively carried out, where the shape of component CD Cotton effects was approximated by the Gaussian distribution curve. However, in some articles, errors are found in the equations of Gaussian curve expressing CD Cotton effects. In this short review, the correct and general forms of the Gaussian equation and the approximation of the CD curve by other methods are described.

Development and Pharmacological Characterization of Selective Blockers of 2-Arachidonoyl Glycerol Degradation with Efficacy in Rodent Models of Multiple Sclerosis and Pain

“…The theoretical spectra of optimized conformers were then derived by approximation of f j and R j values to Gaussian bands with a Δσ value of 0.25 eV. 39 The theoretical UV and ECD spectra of (3R,4S)-6a were finally derived as the weighted average of the contribution of all conformers, according to their equilibrium populations at 298.15 K and 1 atm (χ) as determined by Boltzmann statistics based on relative free energies (ΔG) and compared to the experimental spectra (Figure 1).…”

Four New Sesquiterpenoids from the Fruits of Alpinia oxyphylla

“…DE 0i and R 0i are the excitation energies and rotator strengths for the transition from 0 to i, respectively. 17) …”

Molecular Structure of Phenytoin: NMR, UV-Vis and Quantum Chemical Calculations

“…The calculated oscillator strengths are proportional to the strengths of the observed electronic transition and consequently to the intensities of experimental absorption bands [53,55,56] (see Figure 3). The inset in the Figure 3 shows the deconvolution of the experimental UV spectrum at 7.5 • 10 -5 M concentration, with peaks at 204 nm, 209 nm, 216 nm and 230 nm.…”