Theoretical investigation of 2-(iminomethyl)phenol in the gas phase as a prototype of ultrafast excited-state intramolecular proton transfer
© 2016 Elsevier B.V. All rights reserved. Photophysical properties of the smallest o-hydroxy Schiff base, 2-(iminomethyl)phenol (IMP), were elucidated using B3LYP and RI-ADC(2) methods. Cis-enol is the most stable conformation in ground state. Potential energy profiles show that enol-keto tautomeriz...
Saved in:
| Main Authors: | , , , , , |
|---|---|
| 格式: | 雜誌 |
| 出版: |
2018
|
| 主題: | |
| 在線閱讀: | https://www.scopus.com/inward/record.uri?partnerID=HzOxMe3b&scp=84971509056&origin=inward http://cmuir.cmu.ac.th/jspui/handle/6653943832/55448 |
| 標簽: |
添加標簽
沒有標簽, 成為第一個標記此記錄!
|
| 機構: | Chiang Mai University |
| 總結: | © 2016 Elsevier B.V. All rights reserved. Photophysical properties of the smallest o-hydroxy Schiff base, 2-(iminomethyl)phenol (IMP), were elucidated using B3LYP and RI-ADC(2) methods. Cis-enol is the most stable conformation in ground state. Potential energy profiles show that enol-keto tautomerization occurs with a small barrier. However, isomerization from cis- to trans-keto is not possible because of a high barrier. The trans-keto tautomer is only accessible through a conical intersection (CI) after excited-state intramolecular proton transfer (ESIPT). Dynamics results show that cis-enol undergoes ultrafast ESIPT to give cis-keto. Regions of CI may be initiated to yield keto forms through radiativeless process with torsion twist of about 40-50°. |
|---|