Elango, M. ; Subramanian, V. (2005) Density functional theoretical investigation on influence of heterosubstitution and benzannelation on the thermal 6π electrocyclization of cis-cyclononatetraene The Journal of Physical Chemistry A, 109 (51). pp. 11870-11877. ISSN 1089-5639
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Official URL: http://pubs.acs.org/doi/abs/10.1021/jp053860g
Related URL: http://dx.doi.org/10.1021/jp053860g
Abstract
Thermal 6π electrocyclization of cyclononatetraene (CNT), its hetero-substituted analogues, and its benzannelated derivatives have been investigated by using the B3LYP method employing 6-31G* and 6-311+G** basis sets. The results indicate that heterosubstitution and benzannelation influence the rate of cyclization. Nucleus independent chemical shifts (NICS), conceptual density functional theory (DFT) based reactivity descriptors, group electronegativity values, and barriers to planarity provide complementary evidence for the predicted rate of cyclization. The available experimental data are in good agreement with the computed values.
| Item Type: | Article |
|---|---|
| Source: | Copyright of this article belongs to American Chemical Society. |
| ID Code: | 107855 |
| Deposited On: | 01 Dec 2017 12:29 |
| Last Modified: | 01 Dec 2017 12:29 |
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