Quantum-chemical calculations on the electronic circular dichroism of (-)-dibromophakellin and (-)-dibromophakell-statin.
Quantum-chemical calculations on the electronic circular dichroism of (-)-dibromophakellin and (-)-dibromophakell-statin.
复制标题
(-)-二溴法凯林和 (-)-二溴法凯林-他汀的电子圆二色性的量子化学计算。
作者：
Iuliana Atodiresei;M. Zoellinger;T. Lindel;J. Fleischhauer;G. Raabe
用量子化学含时密度泛函理论计算了吡咯-咪唑类生物碱（-）-二溴法克林和（-）-二溴法克他汀的圆二色光谱。计算和测量光谱的比较表明，这种行之有效的方法也是一个有用的工具来阐明这类化合物的绝对立体化学。计算结果已被进一步用于分析在甲醇中测量的光谱，并解释了显着的红移的一个CD带时，使用三氟乙醇作为溶剂，而不是甲醇。
The CD spectra of the pyrrole-imidazole alkaloids, (-)-dibromophakellin and (-)-dibromophakellstatin, have been calculated employing the quantum-chemical time-dependent density functional theory. Comparison of calculated and measured spectra showed that this well-established method is also a useful tool to elucidate the absolute stereochemistry of this class of compounds. The computational results have further been used to analyze the spectra measured in methanol and to explain the remarkable red shift of one CD band when trifluoroethanol is used as a solvent instead of methanol.
影响因子：
5.1
作者：
Pettit, GR;McNulty, J;Boyd, MR
通讯作者：
Boyd, MR
影响因子：
15
作者：
Poullennec, KG;Romo, D
通讯作者：
Romo, D