Maity, D. K. ; Majumdar, D. ; Bhattacharyya, S. P. (1992) Modelling of reaction paths from bond-order profiles: a local versus global description of A-B-C → B-C-A photoisomerization Journal of Molecular Structure: Theochem, 276 . pp. 315-325. ISSN 0166-1280
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Official URL: http://linkinghub.elsevier.com/retrieve/pii/016612...
Related URL: http://dx.doi.org/10.1016/0166-1280(92)80040-S
Abstract
Quantum-chemical bond-order profiles are shown to be useful as 'local' reaction path indicators. A few photochemical isomerization reactions of the type A-B-C → B-C-A were studied in this context. The bond-energy bond-order principle was used to interpret some of the observed features. Some consequences of a 'local' version of the Hammond postulate proposed earlier is also tested in the present context.
| Item Type: | Article |
|---|---|
| Source: | Copyright of this article belongs to Elsevier Science. |
| ID Code: | 2953 |
| Deposited On: | 09 Oct 2010 10:28 |
| Last Modified: | 20 May 2011 10:28 |
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