Theoretical insights into photochemical ESITP process for novel DMP-HBT-py compound*

Abstract

We execute the density functional theory (DFT) and time-dependent density functional theory (TDDFT) approaches to make a detailed exploration about excited state luminescent properties as well as excited state intramolecular proton transfer (ESIPT) mechanism for the novel 2,6-dimethyl phenyl (DMP-HBT-py) system. Firstly, we check and confirm the formation and stabilization of hydrogen bonding interaction for DMP-HBT-py. Via optimized geometrical parameters of primary chemical bond and infrared (IR) spectra, we find O–H⋯N hydrogen bond of DMP-HBT-py should be strengthened in S1 state. Insights into frontier molecular orbitals (MOs) analyses, we infer charge redistribution and charge transfer (ICT) phenomena motivate ESIPT trend. Via probing into potential energy curves (PECs) in related electronic states, we come up with the ultrafast ESIPT behavior due to low potential barrier. Furthermore, we search the reaction transition state (TS) structure, the ultrafast ESIPT behavior and mechanism of DMP-HBT-py compound can be re-confirmed. We sincerely wish this work could play roles in further developing novel applications based on DMP-HBT-py compound and in promoting efficient solid emitters in OLEDs in future.

High-performance extended short-wavelength infrared PBn photodetectors based on InAs/GaSb/AlSb superlattices

“…It indicates that the dark current of the device is not completely dominated by the diffusion mechanism. [31][32][33][34][35] Therefore, it suggests that there is still room for further improvement in electrical performance of the detector by suppressing the dark current mechanisms such as generation-recombination (G-R) current.…”

Theoretical Insights into Excited‐State Stepwise Double Proton Transfer Associated with Solvent Polarity for 2‐bis(benzothia‐zolyl)naphthalene‐Diol Compound

“…Via photoexcitation, the excited state intramolecular double proton transfer (ESDPT) behaviors are likely to occur along with dual intramolecular hydrogen bonding wires. [17][18][19][20] Particularly, the dual-proton-transfer tautomer formed by ESDPT reaction could tend to own longer wavelength fluorescence phenomena (even in the near infrared range). Therefore, it is very important to design and synthesize potential ESDPT molecules.…”

“…However, the excited state dynamics of organic molecular systems containing two or more intramolecular hydrogen bonds is still in the initial stage. Via photoexcitation, the excited state intramolecular double proton transfer (ESDPT) behaviors are likely to occur along with dual intramolecular hydrogen bonding wires [17–20] . Particularly, the dual‐proton‐transfer tautomer formed by ESDPT reaction could tend to own longer wavelength fluorescence phenomena (even in the near infrared range).…”

Theoretical study on the mechanism for the excited-state double proton transfer process of an asymmetric Schiff base ligand

“…[4] Molecules with excited state intramolecular proton transfer (ESIPT) properties could exhibit dual fluorescence peaks under specific photo-excitation. [5,6] One of the fluorescence peaks could derive from the initial molecular structure before ESIPT behavior (enol configuration), and the other one results from the form after ESIPT reaction (keto structure). [7] In general, most ESIPT reactions are involved with single proton transfer.…”