Structural, Electronic, and Vibrational Properties of Amino-adamantane and Rimantadine Isomers
Structural, Electronic, and Vibrational Properties of Amino-adamantane and Rimantadine Isomers
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DOI：
10.1021/jp107496b
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发表时间：
2010-11-11
影响因子：
2.9
通讯作者：
Assali, L. V. C.
中科院分区：
文献类型：
--
作者：
Garcia, J. C.;Justo, J. F.;Assali, L. V. C.
我们对用胺和乙胺基团功能化的金刚烷分子的结构、电子和振动推进力进行了第一性原理总能量研究。我们计算了金刚烷胺和金刚乙胺异构体的振动特征，其中官能团与临床：病态碳位点结合。通过将结果与最近的红外和拉曼光谱数据进行比较，我们讨论了实验样品中可能存在的不同异构体。
We performed a first principles total energy investigation on the structural, electronic, and vibrational propel ties of adamantane molecules, functionalized with amine and ethanamine groups. We computed the vibrational signatures of amantadine and rimanadine isomers with the functional groups bonded to clinic:ill carbon sites By comparing Out results with recent infrared and Raman spectroscopic data, we discuss the possible presence of different isomers in experimental samples.