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(H2O), two different pathways (A) the exci...
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th-cmuir.6653943832-48812014-08-30T02:55:54Z Dynamics simulations of photoinduced proton transfer reactions of 2-(2′-hydroxyphenyl)benzoxazole in the gas phase and its hydrated clusters Daengngern R. Kungwan N. 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(H2O), 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(H2O) takes longer with time range of 43-193 fs depending on the initial structure. The slow PT process of HBO(H2O) is caused by competition between formations of intra- and intermolecular hydrogen bonds. © 2014 Elsevier B.V. All rights reserved. 2014-08-30T02:55:54Z 2014-08-30T02:55:54Z 2014 Article 00092614 10.1016/j.cplett.2014.06.041 CHPLB http://www.scopus.com/inward/record.url?eid=2-s2.0-84904572709&partnerID=40&md5=67cec05530c068609885f449f6004ec3 http://cmuir.cmu.ac.th/handle/6653943832/4881 English Elsevier |
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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(H2O), 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(H2O) takes longer with time range of 43-193 fs depending on the initial structure. The slow PT process of HBO(H2O) is caused by competition between formations of intra- and intermolecular hydrogen bonds. © 2014 Elsevier B.V. All rights reserved. |
| format |
Article |
| author |
Daengngern R. Kungwan N. |
| spellingShingle |
Daengngern R. Kungwan N. Dynamics simulations of photoinduced proton transfer reactions of 2-(2′-hydroxyphenyl)benzoxazole in the gas phase and its hydrated clusters |
| author_facet |
Daengngern R. Kungwan N. |
| author_sort |
Daengngern R. |
| 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 |
| publisher |
Elsevier |
| publishDate |
2014 |
| url |
http://www.scopus.com/inward/record.url?eid=2-s2.0-84904572709&partnerID=40&md5=67cec05530c068609885f449f6004ec3 http://cmuir.cmu.ac.th/handle/6653943832/4881 |
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