title: Circular dichroism spectra of uridine derivatives: ChiraSac study.
abstract: 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 θ between the electric transition dipole moment (ETDM) and the magnetic transition dipole moment (MTDM).
authors.affiliation: Quantum Chemistry Research Institute (QCRI), JST-CREST , Kyodai Katsura Venture Plaza, North Building 107, 1-36 Goryo-Oohara, Nishikyo-ku, Kyoto, 615-8245, Japan.
authors.forename: Tomoo
authors.initials: T
authors.lastname: Miyahara
authors.forename: Hiroshi
authors.initials: H
authors.lastname: Nakatsuji
authors.forename: Takehiko
authors.initials: T
authors.lastname: Wada
mesh_terms: D002942:Circular Dichroism / Q000379:methods*; D008956:Models, Chemical; D008958:Models, Molecular; D008968:Molecular Conformation; D014529:Uridine / Q000737:chemistry*
chemical_list: D014529:Uridine