Chemical reactivity patterns of [n]paracyclophanes

被引：8
|
作者：
Elango, M.
Parthasarathi, R.
Subramanian, V. [1 ]
Chattaraj, P. K.
机构：
[1] Cent Leather Res Inst, Chem Lab, Madras 600020, Tamil Nadu, India
[2] Indian Inst Technol, Dept Chem, Kharagpur 721302, W Bengal, India
来源：
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM | 2007年 / 820卷 / 1-3期
关键词：
cyclophanes; electrophilicity; chemical hardness; Fukui function; strain energy; AIM;
D O I：
10.1016/j.theochem.2007.05.041
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：
We present a systematic density functional theory study of the global and local reactivity patterns of [n]paracyclophanes. Maximum hardness principle (MHP) and minimum electrophilicity principle (MEP) are obeyed in these strained molecules. Linear relationships among strain energy, electrophilicity, aromatic stabilization energy and chemical hardness are established. The Fukui function (FF) values at the carbon atoms of the benzene ring of [n]paracyclophanes are critically analyzed. The presence of weak C-H... pi interactions is evident from the AIM topographical analysis. (C) 2007 Elsevier B. V. All rights reserved.
引用
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页码：1 / 6
页数：6
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