Asset Details
Do you wish to reserve the book?
Computational Insights into Excited State Intramolecular Double Proton Transfer Behavior Associated with Atomic Electronegativity for Bis(2′-benzothiazolyl)hydroquinone
Hey, we have placed the reservation for you!
By the way, why not check out events that you can attend while you pick your title.
Oops! Something went wrong.
Looks like we were not able to place the reservation. Kindly try again later.
Are you sure you want to remove the book from the shelf?
Computational Insights into Excited State Intramolecular Double Proton Transfer Behavior Associated with Atomic Electronegativity for Bis(2′-benzothiazolyl)hydroquinone
Do you wish to request the book?
Computational Insights into Excited State Intramolecular Double Proton Transfer Behavior Associated with Atomic Electronegativity for Bis(2′-benzothiazolyl)hydroquinone
Please be aware that the book you have requested cannot be checked out. If you would like to checkout this book, you can reserve another copy
We have requested the book for you!
Your request is successful and it will be processed during the Library working hours. Please check the status of your request in My Requests.
Oops! Something went wrong.
Looks like we were not able to place your request. Kindly try again later.
Journal Article
Computational Insights into Excited State Intramolecular Double Proton Transfer Behavior Associated with Atomic Electronegativity for Bis(2′-benzothiazolyl)hydroquinone
2023
Overview
Inspired by the distinguished regulated photochemical and photophysical properties of 2-(2′-hydroxyphenyl)benzazole derivatives, in this work, the novel bis(2′-benzothiazolyl)hydroquinone (BBTHQ) fluorophore is explored, looking at its photo-induced behaviors associated with different substituted atomic electronegativities, i.e., BBTHQ-SO, BBTHQ-SS and BBTHQ-Se compounds. From the structural changes, infrared (IR) vibrational variations and simulated core-valence bifurcation (CVB) indexes for the dual hydrogen bonds for the three BBTHQ derivatives, we see that low atomic electronegativity could be conducive to enhancing hydrogen bonding effects in the S1 state. Particularly, the O4-H5⋯N6 of BBTHQ-SO and the O1-H2⋯N3 of BBTHQ-SSe could be strengthened to be more intensive in the S1 state, respectively. Looking into the charge recombination induced by photoexcitation, we confirm a favorable ESDPT trend deriving from the charge reorganization of the dual hydrogen bonding regions. By constructing the potential energy surfaces (PESs) along with the ESDPT paths for the BBTHQ-SO, BBTHQ-SS and BBTHQ-Se compounds, we not only unveil stepwise ESDPT behaviors, but also present an atomic electronegativity-regulated ESDPT mechanism.
Publisher
MDPI AG,MDPI
