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• W3168730545 endingPage "116576" @default.
• W3168730545 startingPage "116576" @default.
• W3168730545 abstract "• Working mechanism of a series of multi-responsive molecular switches. • Density functional theory (DFT) and its time dependent formulation (TDDFT) • The keto-enol tautomerization in solvent with base- assisted process. • Concerted proton coupled electron transfer process (PCET) as working mechanism. The working mechanism of a series of multi-responsive molecular switches has been investigated at atomistic level by using density functional theory (DFT) and its time dependent formulation (TDDFT). The keto-enol tautomerization has been explored considering the base assisted process, which can easily occur with a low activation energy, and also evaluating the feasibility of the electrically generation of the colored enolate form proposed in literature. Our data show that the electrically induced mechanism, consisting of a reduction followed by a proton transfer, is thermodynamically unfavorable, while a concerted proton coupled electron transfer process (PCET) can be proposed as working mechanism, resulting exergonic and able to better combine theoretical and experimental evidences." @default.
• W3168730545 created "2021-06-22" @default.
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• W3168730545 date "2021-09-01" @default.
• W3168730545 modified "2023-09-27" @default.
• W3168730545 title "Photophysical properties of methyl ketone based multi-responsive electrochromic materials: A theoretical investigation" @default.
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• W3168730545 doi "https://doi.org/10.1016/j.molliq.2021.116576" @default.
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