화학공학소재연구정보센터
Journal of Physical Chemistry A, Vol.118, No.16, 2931-2941, 2014
Circular Dichroism Spectra of Uridine Derivatives: ChiraSac Study
The experimental circular dichroism (CD) spectra of uridine and NH2-uridine that were different in the intensity and shape were studied in the light of the ChiraSac method. The theoretical CD spectra at several different conformations using the symmetry-adapted-cluster configuration-interaction (SAC-CI) theory largely depended on the conformational angle, but those of the anti-conformers and the Boltzmann average reproduced the experimentally obtained CD spectra of both uridine and NH2-uridine. The differences in the CD spectra between the two uridine derivatives were analyzed by using the angle theta between the electric transition dipole moment (ETDM) and the magnetic transition dipole moment (MTDM).