Excited-state intermolecular proton transfer reactions of 7-azaindole(MeOH)(n) (n = 1-3) clusters in the gas phase: on-the-fly dynamics simulation
Ultrafast excited-state intermolecular proton transfer (PT) reactions in 7-azaindole(methanol)(n) (n = 1-3) [7AI(MeOH)(n=1-3)] complexes were performed using dynamics simulations. These complexes were first optimized at the RI-ADC(2)/SVP-SV(P) level in the gas phase. The ground-state structures with...
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Main Authors: | , , , , , |
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Format: | Article |
Language: | English |
Published: |
2014
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Online Access: | http://www.ncbi.nlm.nih.gov/pubmed/3502482 http://cmuir.cmu.ac.th/handle/6653943832/6058 |
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Institution: | Chiang Mai University |
Language: | English |
Summary: | Ultrafast excited-state intermolecular proton transfer (PT) reactions in 7-azaindole(methanol)(n) (n = 1-3) [7AI(MeOH)(n=1-3)] complexes were performed using dynamics simulations. These complexes were first optimized at the RI-ADC(2)/SVP-SV(P) level in the gas phase. The ground-state structures with the lowest energy were also investigated and presented. On-the-fly dynamics simulations for the first-excited state were employed to investigate reaction mechanisms and time evolution of PT processes. The PT characteristics of the reactions were confirmed by the nonexistence of crossings between S(ππ*) and S(πσ*) states. Excited-state dynamics results for all complexes exhibit excited-state multiple-proton transfer (ESmultiPT) reactions via methanol molecules along an intermolecular hydrogen-bonded network. In particular, the two methanol molecules of a 7AI(MeOH)(2) cluster assist the excited-state triple-proton transfer (ESTPT) reaction effectively with highest probability of PT. |
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