Dynamics simulations of photoinduced proton transfer reactions of 2-(2′-hydroxyphenyl)benzoxazole in the gas phase and its hydrated clusters

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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書目詳細資料
Main Authors:	Daengngern R., Kungwan N.
格式:	Article
語言:	English
出版:	Elsevier 2014
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
標簽:	添加標簽沒有標簽, 成為第一個標記此記錄!
機構:	Chiang Mai University
語言:	English

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