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

• المؤلفون الرئيسيون: Daengngern R., Kungwan N.
• التنسيق: مقال
• اللغة: English
• منشور في: Elsevier 2014
• الوصول للمادة أونلاين: http://www.scopus.com/inward/record.url?eid=2-s2.0-84904572709&partnerID=40&md5=67cec05530c068609885f449f6004ec3; http://cmuir.cmu.ac.th/handle/6653943832/4881

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...