Article ID Journal Published Year Pages File Type
5417981 Journal of Molecular Structure: THEOCHEM 2007 6 Pages PDF
Abstract
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…π interactions is evident from the AIM topographical analysis.
Related Topics
Physical Sciences and Engineering Chemistry Physical and Theoretical Chemistry
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