Circular dichroism spectra of uridine derivatives: ChiraSac study
Circular dichroism spectra of uridine derivatives: ChiraSac study
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尿苷衍生物的圆二色光谱：ChiraSac 研究
DOI：
10.1021/jp501906u
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发表时间：
2014
期刊：
影响因子：
2.9
通讯作者：
T. Wada
中科院分区：
文献类型：
--
作者：
5) T. Miyahara;H. Nakatsuji;T. Wada
利用ChiraSac方法研究了强度和形状不同的尿苷和NH2-尿苷的实验圆二色性(CD)光谱。使用对称适应簇构型相互作用（SAC-CI）理论在几种不同构象下的理论圆二色光谱很大程度上取决于构象角，但反构象和玻尔兹曼平均值的圆二色光谱再现了实验获得的尿苷和NH2-尿苷的圆二色光谱。利用电跃迁偶极矩 (ETDM) 和磁跃迁偶极矩 (MTDM) 之间的角度 θ 分析两种尿苷衍生物 CD 谱的差异。
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).