Mechanism and kinetics of catalytic oxidation of CO to CO2 over Ptn+and MPtn-1+, (M=Sn, Rh &amp;Ru; n=3, 4) clusters

Baruah, Satyajit Dey; Paul, Subrata; Gour, Nand Kishor; Biswakarma, Nishant; Deka, Ramesh Chandra

doi:10.1016/j.mcat.2021.111638

Cited by 1 publication

(1 citation statement)

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“…The molecular configurations based on the density functional theory (DFT) and time-dependent density functional theory (TD-DFT) were calculated using the Gaussian 09 program. − The excited state and ground state configurations were optimized using the standard exchange-correlation functions PBE0 and the def2-SVP basis set . The single point energy of molecular conformational change, the Gibbs free energy (Δ G ), and the energy barrier (Δ E ) of the reactions were obtained by the def2-TZVPP basis set. The potential energy curves (PECs) of molecules in the ESIPT process at S 0 and S 1 states were constructed using the potential energy surface scanning.…”

Section: Methodsmentioning

confidence: 99%

Amination and Protonation Facilitated Novel Isoxazole Derivative for Highly Efficient Electron and Hole Separation

Li,

Liu,

Lei

et al. 2024

J. Phys. Chem. A

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It is of great importance to understand the intrinsic relationship between phototautomerization and photoelectric properties for the exploration of novel organic materials. Here, in order to chemically control the protonation process, the aminated isoxazole derivative (2,2′-(isoxazolo[5,4-d]isoxazole-3,6diyl)dibenzenaminium, DP-DA-DPIxz) with −N� as the proton acceptor was designed to achieve the twisted intramolecular charge transfer (TICT) state which was triggered by an excited-state intramolecular proton transfer (ESIPT) process. This kind of protonation enhanced the intramolecular hydrogen bonding, conjugative effect, and steric hindrance effects, ensuring a barrierless spontaneous TICT process. Through the intramolecular proton transfer, the configuration torsion and conjugation dissociation of the DP-DA-DPIxz molecule was favored, which led to efficient charge separation and remarkable variations in light-emitting properties. We hope the present investigation will provide a new approach to design novel optoelectronic organic materials and shine light on the understanding of the charge transfer and separation process in molecular science.

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