Parr's index to describe both electrophilicity and nucleophilicity

被引：46
|
作者：
Kiyooka, Syun-ichi [1 ]
Kaneno, Daisuke [1 ]
Fujiyama, Ryoji [1 ]
机构：
[1] Kochi Univ, Dept Mat Sci, Fac Sci, Kochi 7808520, Japan
来源：
TETRAHEDRON LETTERS | 2013年 / 54卷 / 04期
关键词：
Parr's omega index; Single reactivity scale; Electrophilicity; Nucleophilicity; HOMO and LUMO; ELECTRONIC THEORY; ORBITAL THEORY; REACTIVITY; HARDNESS;
D O I：
10.1016/j.tetlet.2012.11.039
中图分类号：
O62 [有机化学];
学科分类号：
070303 ; 081704 ;
摘要：
We have disclosed a new aspect of Parr's omega value (omega = mu(2)/2 eta), which was originally proposed as an electrophilicity index, and reformed the omega value as a useful single scale from electrophilicity to nucleophilicity by introducing the corresponding epsilon values (epsilon = mu eta). The plot of the to values against the 8 values (omega-epsilon correlation) presented a fine parabola for 65 chemical species: the order of the electrophilicity is seen at negative epsilon values and the order of nucleophilicity is seen at positive a values. (C) 2012 Elsevier Ltd. All rights reserved.
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页码：339 / 342
页数：4
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