Parthasarathi, R. ; Padmanabhan, J. ; Elango, M. ; Subramanian, V. ; Chattaraj, P. K. (2004) Intermolecular reactivity through the generalized philicity concept Chemical Physics Letters, 394 (4-6). pp. 225-230. ISSN 0009-2614
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Official URL: http://www.sciencedirect.com/science/article/pii/S...
Related URL: http://dx.doi.org/10.1016/j.cplett.2004.07.002
Abstract
In the light of the generalized philicity concept, intermolecular reactivity of some selected systems is analyzed and the concept of group philicity (ωg) has been proposed. It can be found that DFT offers the possibility to calculate important functional group properties from the first principles in a non-empirical way. Unified philicity clearly predicts the exact reactivity trends for all the selected systems. In conjunction with the electrophilicity, ω+g offers direct availability of charge distributions of molecular systems in a more pronounced way than the relative electrophilicity/nucleophilicity and the group softness and might be of importance in reactivity studies.
| Item Type: | Article |
|---|---|
| Source: | Copyright of this article belongs to Elsevier Science. |
| ID Code: | 71213 |
| Deposited On: | 24 Nov 2011 08:59 |
| Last Modified: | 24 Nov 2011 08:59 |
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