2019
DOI: 10.1021/jacs.9b01096
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Computer-Guided Discovery of a pH-Responsive Organic Photocatalyst and Application for pH and Light Dual-Gated Polymerization

Abstract: In this work, we adopted a fully computer-guided strategy in discovering an efficient pH-switchable organic photocatalyst (OPC), unprecedentedly turning colorless at pH 5 and recovering strong visiblelight absorption and photoactivity at pH 7. This is the first example of an OPC design fully guided by comprehensive density functional theory (DFT) studies covering electrostatic, electrochemical, and photophysical predictions. Characterization of the designed OPC after synthesis confirmed the computational predi… Show more

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Cited by 101 publications
(96 citation statements)
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“…In addition, both electro- and photochemical strategies have been used to provide external stimuli for enabling and regulating polymer synthesis ( Figure 32 ). 118 These successes in achieving temporal and spatial control over polymerization have broad implications in the future development of sequence-regulated materials and patterning/3D-printing technologies. 119 …”
Section: Discussionmentioning
confidence: 99%
“…In addition, both electro- and photochemical strategies have been used to provide external stimuli for enabling and regulating polymer synthesis ( Figure 32 ). 118 These successes in achieving temporal and spatial control over polymerization have broad implications in the future development of sequence-regulated materials and patterning/3D-printing technologies. 119 …”
Section: Discussionmentioning
confidence: 99%
“…All rate constant calculations and mobility calculations are performed via thermal vibration correlation function (TVCF) method in MOMAP 2019B 11 13 , which has been successfully applied in a wide range to predict various optoelectrical properties of organic molecules 48 , 49 . During the evaluation of the internal conversion rate constant k ic , we have applied a Lorentzian-type broadening (FWHM = 200 cm −1 ) in time domain when TVCF fails to converge.…”
Section: Methodsmentioning
confidence: 99%
“…a monomer that can polymerize, and act as a branching site exclusively after incorporated into polymer). [6] Organic compounds of Eosin Y (PC1) [16] and phenothiazine (PC2) [10c, 17] were selected due to their different potentials at excited states (PC1 and PC2, E A (PCC + /PC*) = À1.25 and À1.94 Figures S7-S13), implying that the -CF 3 activated C-Br bond could be used as a branching site with PC2*, and kept intact in the presence of PC1*. To generate -C(CF 3 )Brembedded backbone, 2-bromo-trifluoropropene (BTP, E pc = À2.62 V), which is compatible with both excited PCs and commercially available, is employed as a novel inibramer.…”
mentioning
confidence: 99%