Dynamics simulations of photoinduced proton transfer reactions of 2-(2′-hydroxyphenyl)benzoxazole in the gas phase and its hydrated clusters
The excited-state dynamics simulations of 2-(2′-hydroxyphenyl) benzoxazole (HBO) and hydrated HBO were performed on their lowest energy structures using RI-ADC(2)/SVP-SV(P). For free HBO, only syn-HBO can undergo tautomerization in the excited state. For HBO(H 2 O), two different pathways (A) the ex...
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th-cmuir.6653943832-449962018-01-24T06:03:54Z Dynamics simulations of photoinduced proton transfer reactions of 2-(2′-hydroxyphenyl)benzoxazole in the gas phase and its hydrated clusters Rathawat Daengngern Nawee Kungwan The excited-state dynamics simulations of 2-(2′-hydroxyphenyl) benzoxazole (HBO) and hydrated HBO were performed on their lowest energy structures using RI-ADC(2)/SVP-SV(P). For free HBO, only syn-HBO can undergo tautomerization in the excited state. For HBO(H 2 O), two different pathways (A) the excited-state intramolecular proton transfer (PT) and (B) the excited-state intermolecular PT through hydrogen-bonded network occur. PT time of free HBO is ultrafast at 28 fs, whereas, the PT time of HBO(H 2 O) takes longer with time range of 43-193 fs depending on the initial structure. The slow PT process of HBO(H 2 O) is caused by competition between formations of intra- and intermolecular hydrogen bonds. © 2014 Elsevier B.V. All rights reserved. 2018-01-24T06:03:54Z 2018-01-24T06:03:54Z 2014-08-05 Journal 00092614 2-s2.0-84904572709 10.1016/j.cplett.2014.06.041 https://www.scopus.com/inward/record.uri?partnerID=HzOxMe3b&scp=84904572709&origin=inward http://cmuir.cmu.ac.th/jspui/handle/6653943832/44996 |
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The excited-state dynamics simulations of 2-(2′-hydroxyphenyl) benzoxazole (HBO) and hydrated HBO were performed on their lowest energy structures using RI-ADC(2)/SVP-SV(P). For free HBO, only syn-HBO can undergo tautomerization in the excited state. For HBO(H 2 O), two different pathways (A) the excited-state intramolecular proton transfer (PT) and (B) the excited-state intermolecular PT through hydrogen-bonded network occur. PT time of free HBO is ultrafast at 28 fs, whereas, the PT time of HBO(H 2 O) takes longer with time range of 43-193 fs depending on the initial structure. The slow PT process of HBO(H 2 O) is caused by competition between formations of intra- and intermolecular hydrogen bonds. © 2014 Elsevier B.V. All rights reserved. |
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Journal |
| author |
Rathawat Daengngern Nawee Kungwan |
| spellingShingle |
Rathawat Daengngern Nawee Kungwan Dynamics simulations of photoinduced proton transfer reactions of 2-(2′-hydroxyphenyl)benzoxazole in the gas phase and its hydrated clusters |
| author_facet |
Rathawat Daengngern Nawee Kungwan |
| author_sort |
Rathawat Daengngern |
| title |
Dynamics simulations of photoinduced proton transfer reactions of 2-(2′-hydroxyphenyl)benzoxazole in the gas phase and its hydrated clusters |
| title_short |
Dynamics simulations of photoinduced proton transfer reactions of 2-(2′-hydroxyphenyl)benzoxazole in the gas phase and its hydrated clusters |
| title_full |
Dynamics simulations of photoinduced proton transfer reactions of 2-(2′-hydroxyphenyl)benzoxazole in the gas phase and its hydrated clusters |
| title_fullStr |
Dynamics simulations of photoinduced proton transfer reactions of 2-(2′-hydroxyphenyl)benzoxazole in the gas phase and its hydrated clusters |
| title_full_unstemmed |
Dynamics simulations of photoinduced proton transfer reactions of 2-(2′-hydroxyphenyl)benzoxazole in the gas phase and its hydrated clusters |
| title_sort |
dynamics simulations of photoinduced proton transfer reactions of 2-(2′-hydroxyphenyl)benzoxazole in the gas phase and its hydrated clusters |
| publishDate |
2018 |
| url |
https://www.scopus.com/inward/record.uri?partnerID=HzOxMe3b&scp=84904572709&origin=inward http://cmuir.cmu.ac.th/jspui/handle/6653943832/44996 |
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