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...
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2018
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| 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 |
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th-cmuir.6653943832-554482018-09-05T03:13:38Z Theoretical investigation of 2-(iminomethyl)phenol in the gas phase as a prototype of ultrafast excited-state intramolecular proton transfer Rathawat Daengngern Chanatkran Prommin Thanyada Rungrotmongkol Vinich Promarak Peter Wolschann Nawee Kungwan Chemistry Physics and Astronomy © 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°. 2018-09-05T02:56:05Z 2018-09-05T02:56:05Z 2016-07-16 Journal 00092614 2-s2.0-84971509056 10.1016/j.cplett.2016.05.065 https://www.scopus.com/inward/record.uri?partnerID=HzOxMe3b&scp=84971509056&origin=inward http://cmuir.cmu.ac.th/jspui/handle/6653943832/55448 |
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Chiang Mai University |
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Chiang Mai University Library |
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Chemistry Physics and Astronomy |
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Chemistry Physics and Astronomy Rathawat Daengngern Chanatkran Prommin Thanyada Rungrotmongkol Vinich Promarak Peter Wolschann Nawee Kungwan Theoretical investigation of 2-(iminomethyl)phenol in the gas phase as a prototype of ultrafast excited-state intramolecular proton transfer |
| description |
© 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°. |
| format |
Journal |
| author |
Rathawat Daengngern Chanatkran Prommin Thanyada Rungrotmongkol Vinich Promarak Peter Wolschann Nawee Kungwan |
| author_facet |
Rathawat Daengngern Chanatkran Prommin Thanyada Rungrotmongkol Vinich Promarak Peter Wolschann Nawee Kungwan |
| author_sort |
Rathawat Daengngern |
| title |
Theoretical investigation of 2-(iminomethyl)phenol in the gas phase as a prototype of ultrafast excited-state intramolecular proton transfer |
| title_short |
Theoretical investigation of 2-(iminomethyl)phenol in the gas phase as a prototype of ultrafast excited-state intramolecular proton transfer |
| title_full |
Theoretical investigation of 2-(iminomethyl)phenol in the gas phase as a prototype of ultrafast excited-state intramolecular proton transfer |
| title_fullStr |
Theoretical investigation of 2-(iminomethyl)phenol in the gas phase as a prototype of ultrafast excited-state intramolecular proton transfer |
| title_full_unstemmed |
Theoretical investigation of 2-(iminomethyl)phenol in the gas phase as a prototype of ultrafast excited-state intramolecular proton transfer |
| title_sort |
theoretical investigation of 2-(iminomethyl)phenol in the gas phase as a prototype of ultrafast excited-state intramolecular proton transfer |
| publishDate |
2018 |
| url |
https://www.scopus.com/inward/record.uri?partnerID=HzOxMe3b&scp=84971509056&origin=inward http://cmuir.cmu.ac.th/jspui/handle/6653943832/55448 |
| _version_ |
1681424507677442048 |