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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| 格式: | 雜誌 |
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2018
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| 在線閱讀: | 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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