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...
محفوظ في:
المؤلفون الرئيسيون: | , , , , , |
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التنسيق: | دورية |
منشور في: |
2018
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الموضوعات: | |
الوصول للمادة أونلاين: | https://www.scopus.com/inward/record.uri?partnerID=HzOxMe3b&scp=84971509056&origin=inward http://cmuir.cmu.ac.th/jspui/handle/6653943832/55448 |
الوسوم: |
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المؤسسة: | Chiang Mai University |
الملخص: | © 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°. |
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