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Tai Nguyen So - Vietnam National University, Ha Noi - VNU >
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| Title: | Effect of protonation on the electronic structure of 1,3,5-trimethylenebenzene triradical |
| Authors: | Nguyen H.M.T.
Hue T.T.
Nguyen M.T. |
| Keywords: | |
| Issue Date: | 2005 |
| Publisher: | Chemical Physics Letters |
| Citation: | Volume 411, Issue 6-Apr, Page 450-456 |
| Abstract: | 1,3,5-Trimethylenebenzene (TMB, C9H9) is a prototypical hydrocarbon triradical. CASPT2/ANO-L calculations confirm that TMB has a quartet ground state with a 2B1-4A1″ gap of 12.4 ± 2.0 kcal/mol; both 2B1 and 2A2 states are quasi-degenerate. C9H9- has nearly degenerate 3B2, 3A1 and 1A1 states and C9H9+ nearly degenerate 3A1, 1A1 and 3B2 states. Exocyclic protonation is favoured over ring-protonation; both processes induce a low-spin doublet ground state. Ionization energy, electron affinity, proton affinity are: IEa(TMB) = 7.5 ± 0.2 eV, EA(TMB) = 22 ± 2 kcal/mol, PA(C9H 9) = 235 ± 2 kcal/mol. © 2005 Elsevier B.V. All rights reserved. |
| URI: | http://tainguyenso.vnu.edu.vn/jspui/handle/123456789/11667 |
| ISSN: | 92614 |
| Appears in Collections: | Articles of Universities of Vietnam from Scopus
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