Molecular quantum similarity of enantiomers: Seubstituted allenes

Janssens S; Boon G; Geerlings P

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Molecular quantum similarity of enantiomers: Seubstituted allenes

机译：对映异构体的分子量子相似性：取代的烯丙基

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Molecular quantum similarity is evaluated for enantiomers in the case of molecules possessing a chiral axis, as an extension of previous studies on molecules with a single asymmetric carbon atom. As a case study, the enantiomers of substituted allenes are examined. Next to studying global similarity, using the already existing similarity indices defined by Carbo and Hodgkin-Richards, we evaluate local similarity using our earlier proposed local similarity index based on the Hirshfeld partitioning, to quantify the consequences of Mezey's holographic electron density theorem in chiral systems. Furthermore, the relation between the optical activity and the dissimilarity is studied.

机译：在具有手性轴的分子的情况下，对对映异构体的分子量子相似性进行了评估，作为先前对具有单个不对称碳原子的分子的研究的扩展。作为案例研究，研究了取代的丙二烯的对映体。在研究全局相似性之后，使用Carbo和Hodgkin-Richards定义的已经存在的相似性指数，我们使用较早提出的基于Hirshfeld划分的局部相似性指数评估局部相似性，以量化手性系统中Mezey全息电子密度定理的结果。此外，研究了光学活性和相异性之间的关系。

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《The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory》 |2006年第29期|共6页
作者
Janssens S; Boon G; Geerlings P;
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正文语种 eng
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DENSITY-FUNCTIONAL THEORY; ELECTRON-DENSITY; CORRELATION-ENERGY; SCF CALCULATIONS; AMINO-ACIDS; CHIRALITY; SUPERPOSITION; ALGORITHM; CHEMISTRY; ALIGNMENT;

机译：密度泛函理论;电子密度;相关能;SCF计算;氨基酸;手性;叠加;算法;化学;对准;

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1. Molecular quantum similarity of enantiomers: Seubstituted allenes [J] . Janssens S, Boon G, Geerlings P The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory . 2006,第29期

机译：对映异构体的分子量子相似性：取代的烯丙基
2. Molecular quantum similarity and chirality: Enantiomers with two asymmetric centra [J] . Janssens S, Van Alsenoy C, Geerlings P The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory . 2007,第16期

机译：分子量子相似性和手性：具有两个不对称中心的对映体
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机译：第一部分：Himbert Arene-Allene缩合物的环重排易位，用于复杂分子支架的快速，模块化构建。第二部分：锌醛在胶体明胶合成中的应用。
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Molecular quantum similarity of enantiomers: Seubstituted allenes

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