Fig. 3: Time-dependent density functional theory derived chiroptical gas phase spectra of l-alanine.
From: Amino acid gas phase circular dichroism and implications for the origin of biomolecular asymmetry
a The seven low-energy conformers considered for theoretical calculations (M06-2X/aug-cc-pVQZ). b, c, e, Comparison of experimental gas phase (black line) and theoretical spectra of l-alanine (M06-2X/aug-cc-pVQZ) calculated at three different temperatures, T = 0 K, lower energy (blue), Boltzmann weighted at T = 300 K (yellow), and Boltzmann weighted at T = 460 K (red). b CD spectra, c absorbance spectra and e anisotropy spectra. d TD-DFT calculations allow for the attribution of the first chiroptical transition with the oscillator strengths f given for the involved natural transition orbitals.
