Euclidean inverses for the characterization of three-dimensional molecular structures

被引：2
|
作者：
Balasubramanian, K
Sun, HM
机构：
[1] Dept. of Chemistry and Biochemistry, Arizona State University, Tempe
来源：
CHEMICAL PHYSICS LETTERS | 1997年 / 264卷 / 1-2期
关键词：
D O I：
10.1016/S0009-2614(96)01316-4
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
摘要：
A new technique is formulated using inverses of Euclidean distance matrices of molecular structures for the characterization of the three-dimensional molecular geometries. It is shown that the inverse powers can be used to partition the nuclei into equivalence classes that reflect the true geometry of the molecule. Applications to NMR and ESR spectroscopy are considered.
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页码：70 / 79
页数：10
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