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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| 格式: | Article |
| 語言: | English |
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Elsevier
2014
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| 在線閱讀: | 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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