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Volume 5, Issue 3
Solvent Effects on the Energy Barrier of Excited State Proton Transfer in 3-Hydroxyflavone

Songqiu Yang

DOI: 10.4208/cicc.2017.v5.n3.1

Commun. Comput. Chem., 5 (2017), pp. 63-67.

Published online: 2018-10

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  • Abstract

The energy barrier of excited state proton transfer (ESPT) process in 3-hydroxyflavone (3HF) was studied considering the solvent effects. It was found that the ESPT energy barrier increased with the increase of solvent polarity. But the ESPT energy barrier of 3HF in methanol is lower than in vacuum, n-hexane and acetonitrile. It was found that methanol molecule lowers the ESPT energy barrier by forming a seven-membered-ring 3HF-methanol complex.

  • Keywords

excited state proton transfer, hydrogen bond, solvent effect, duel emission.

  • AMS Subject Headings

74E40 78M50

  • Copyright

COPYRIGHT: © Global Science Press

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@Article{CiCC-5-63, author = {Songqiu Yang}, title = {Solvent Effects on the Energy Barrier of Excited State Proton Transfer in 3-Hydroxyflavone}, journal = {Communications in Computational Chemistry}, year = {2018}, volume = {5}, number = {3}, pages = {63--67}, abstract = {

The energy barrier of excited state proton transfer (ESPT) process in 3-hydroxyflavone (3HF) was studied considering the solvent effects. It was found that the ESPT energy barrier increased with the increase of solvent polarity. But the ESPT energy barrier of 3HF in methanol is lower than in vacuum, n-hexane and acetonitrile. It was found that methanol molecule lowers the ESPT energy barrier by forming a seven-membered-ring 3HF-methanol complex.

}, issn = {2617-8575}, doi = {https://doi.org/10.4208/cicc.2017.v5.n3.1 }, url = {http://global-sci.org/intro/article_detail/cicc/12743.html} }
TY - JOUR T1 - Solvent Effects on the Energy Barrier of Excited State Proton Transfer in 3-Hydroxyflavone AU - Songqiu Yang JO - Communications in Computational Chemistry VL - 3 SP - 63 EP - 67 PY - 2018 DA - 2018/10 SN - 5 DO - http://doi.org/10.4208/cicc.2017.v5.n3.1 UR - https://global-sci.org/intro/article_detail/cicc/12743.html KW - excited state proton transfer, hydrogen bond, solvent effect, duel emission. AB -

The energy barrier of excited state proton transfer (ESPT) process in 3-hydroxyflavone (3HF) was studied considering the solvent effects. It was found that the ESPT energy barrier increased with the increase of solvent polarity. But the ESPT energy barrier of 3HF in methanol is lower than in vacuum, n-hexane and acetonitrile. It was found that methanol molecule lowers the ESPT energy barrier by forming a seven-membered-ring 3HF-methanol complex.

Songqiu Yang. (2018). Solvent Effects on the Energy Barrier of Excited State Proton Transfer in 3-Hydroxyflavone. Communications in Computational Chemistry. 5 (3). 63-67. doi:10.4208/cicc.2017.v5.n3.1
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