THE ELECTROTOPOLOGICAL STATE - STRUCTURE INFORMATION AT THE ATOMIC LEVEL FOR MOLECULAR GRAPHS
THE ELECTROTOPOLOGICAL STATE - STRUCTURE INFORMATION AT THE ATOMIC LEVEL FOR MOLECULAR GRAPHS
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DOI：
10.1021/ci00001a012
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发表时间：
1991-02-01
期刊：
影响因子：
--
通讯作者：
KIER, LB
中科院分区：
文献类型：
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作者：
HALL, LH;MOHNEY, B;KIER, LB
电拓扑态是从化学图论中发展起来的一种新的分子原子表示方法，它是图的顶点（或骨架群）的一个指标。 这种新的指数结合了分子中每个骨架原子的电子特征和拓扑环境。 骨架原子的电拓扑态（E-state）表示为本征值I（i）加上微扰项DELATA-I（i），该微扰项由电子相互作用产生并由分子中每个原子的分子拓扑环境修改。 对于第一行原子，原子固有值给出为I =（delta-v + 1）/delta，其中delta-v和delta分别是分子骨架中原子的价电子和sigma电子的计数。 原子i的E态S（i）定义为S（i）= I（i）+ Δ-I（i），其中其它原子对原子i的影响Δ-I（i）表示为∑（I（i）- I（j））/r（ij）2; r（ij）是原子i和j之间的图形间隔，计为包括i和j的原子数。电拓扑状态中的信息通过各种类型的有机结构的实例来揭示，包括骨架支化和杂原子变化。 给出了这种新方法在O-17 NMR化学位移和抑制流感病毒方面的应用。
The electrotopological state, a novel representation of atoms in molecules, is developed from chemical graph theory as an index of the graph vertex (or skeletal group). This new index combines both the electronic character and the topological environment of each skeletal atom in a molecule. The electrotopological state (E-state) of a skeletal atom is formulated as an intrinsic value I(i) plus a perturbation term, DELATA-I(i), arising from the electronic interaction and modified by the molecular topological environment of each atom in the molecule. The atom intrinsic value, for first-row atoms, is given as I = (delta-v + 1)/delta, in which delta-v and delta are the counts of valence and sigma electrons, respectively, for the atom in the molecular skeleton. The E-state, S(i), for atom i is defined as S(i) = I(i) + DELTA-I(i), where the influence of other atoms on atom i, DELTA-I(i), is given as SIGMA(I(i) - I(j))/r(ij)2; r(ij) is the graph separation between atoms i and j, counted as the number of atoms inclusive of i and j. Information in the electrotopological state is revealed by examples of various types of organic structures, including skeletal branching and heteroatom variation. Applications of this new method are given for O-17 NMR chemical shift and inhibition of flu virus.