Miyahara Tomoo, Nakatsuji Hiroshi, Wada Takehiko
Quantum Chemistry Research Institute (QCRI), JST-CREST , Kyodai Katsura Venture Plaza, North Building 107, 1-36 Goryo-Oohara, Nishikyo-ku, Kyoto, 615-8245, Japan.
J Phys Chem A. 2014 Apr 24;118(16):2931-41. doi: 10.1021/jp501906u. Epub 2014 Apr 11.
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).
根据ChiraSac方法研究了尿苷和氨基尿苷的实验圆二色性（CD）光谱，它们在强度和形状上有所不同。使用对称适配簇组态相互作用（SAC-CI）理论计算的几种不同构象的理论CD光谱在很大程度上取决于构象角，但反式构象异构体和玻尔兹曼平均值的理论CD光谱再现了实验得到的尿苷和氨基尿苷的CD光谱。通过使用电跃迁偶极矩（ETDM）和磁跃迁偶极矩（MTDM）之间的夹角θ分析了两种尿苷衍生物CD光谱的差异。
