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Tai Nguyen So - Vietnam National University, Ha Noi - VNU >
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http://tainguyenso.vnu.edu.vn/jspui/handle/123456789/12197
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| Title: | The triplet state of indigo: Electronic structure calculations |
| Authors: | Ngan V.T.
Gopakumar G.
Hue T.T.
Nguyen M.T. |
| Keywords: | |
| Issue Date: | 2007 |
| Publisher: | Chemical Physics Letters |
| Citation: | Volume 449, Issue 3-Jan, Page 11-17 |
| Abstract: | The electronic structure of indigo was determined using B3LYP functional and different basis sets. The first triplet 3Au (C2h) state of indigo is characterized by the singlet-triplet gaps of ΔET-S(vertical) = 1.23 eV and ΔET-S(adiabatic) = 0.95 eV (recent experiment: 1.04 ± 0.1 eV). The vertical S1-T1 gap amounts to 1.0 eV (exptl: 0.91 ± 0.1 eV). The electron localization function (ELF) and spin density analysis show that the singlet-triplet excitation is accompanied by a migration of electrons from the C{double bond, long}C bond and N-atoms to the adjacent C-C and C-N bonds. A low ionization energy is confirmed for indigo IEa = 6.9 eV. © 2007 Elsevier B.V. All rights reserved. |
| URI: | http://tainguyenso.vnu.edu.vn/jspui/handle/123456789/12197 |
| ISSN: | 92614 |
| Appears in Collections: | Articles of Universities of Vietnam from Scopus
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