Elango, M. ; Parthasarathi, R. ; Subramanian, V. ; Chattaraj, P. K. (2007) Chemical reactivity patterns of [n]paracyclophanes Journal of Molecular Structure (Theochem), 820 (1-3). pp. 1-6. ISSN 0166-1280
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Official URL: http://www.sciencedirect.com/science/article/pii/S...
Related URL: http://dx.doi.org/10.1016/j.theochem.2007.05.041
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.
| Item Type: | Article |
|---|---|
| Source: | Copyright of this article belongs to Elsevier Science. |
| Keywords: | Cyclophanes; Electrophilicity; Chemical Hardness; Fukui Function; Strain Energy; AIM |
| ID Code: | 71183 |
| Deposited On: | 24 Nov 2011 09:22 |
| Last Modified: | 24 Nov 2011 09:22 |
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