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Conjugating CN with tailored donor\u2013acceptor (D\u2013A) units to counteract this problem through electronic restructuring becomes a feasible strategy, where confirmation by density functional theory (DFT) calculations becomes indispensable. Herein, DFT is employed to predirect the copolymerization modification of CN by benzene derivatives, screening benzaldehyde as the optimal electron\u2010donating candidate for the construction of reoriented intramolecular charge transfer path. Experimental characterization and testing corroborate the formation of a narrowed bandgap as well as high photoinduced carrier separation. Consequently, the optimal BzCN\u20102 exhibited superior photocatalytic capacity in application for tetracycline hydrochloride degradation, with 3.73 times higher than that of CN. Besides, the BzCN\u20102\u2010based photocatalytic system is determined to have a toxicity\u2010mitigating effect on TC removal via T.E.S.T and prefers the removal of dissociable TC<jats:sup>2\u2212<\/jats:sup> species under partial alkalinity. This work provides insight into DFT guidance for the design of D\u2013A conjugated polymer and its application scenarios in photocatalytic decontamination.<\/jats:p>","DOI":"10.1002\/smll.202311798","type":"journal-article","created":{"date-parts":[[2024,3,10]],"date-time":"2024-03-10T19:55:58Z","timestamp":1710100558000},"update-policy":"https:\/\/doi.org\/10.1002\/crossmark_policy","source":"Crossref","is-referenced-by-count":25,"title":["DFT Predirected Molecular Engineering Design of Donor\u2010Acceptor Structured g\u2010C<sub>3<\/sub>N<sub>4<\/sub> for Efficient Photocatalytic Tetracycline Abatement"],"prefix":"10.1002","volume":"20","author":[{"given":"Guangfu","family":"Wang","sequence":"first","affiliation":[{"name":"College of Environmental Science and Engineering Key Laboratory of Environmental Biology and Pollution Control (Ministry of Education) Hunan University  Changsha 410082 China"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Xiaqing","family":"Dong","sequence":"additional","affiliation":[{"name":"College of Environmental Science and Engineering Key Laboratory of Environmental Biology and Pollution Control (Ministry of Education) Hunan University  Changsha 410082 China"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-1086-4008","authenticated-orcid":false,"given":"Min","family":"Cheng","sequence":"additional","affiliation":[{"name":"College of Environmental Science and Engineering Key Laboratory of Environmental Biology and Pollution Control (Ministry of Education) Hunan University  Changsha 410082 China"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Yang","family":"Liu","sequence":"additional","affiliation":[{"name":"School of Minerals Processing and Bioengineering Key Laboratory of Biohydrometallurgy of Ministry of Education Central South University  Changsha 410083 China"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Jun","family":"Wang","sequence":"additional","affiliation":[{"name":"School of Minerals Processing and Bioengineering Key Laboratory of Biohydrometallurgy of Ministry of Education Central South University  Changsha 410083 China"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Hongda","family":"Liu","sequence":"additional","affiliation":[{"name":"College of Environmental Science and Engineering Key Laboratory of Environmental Biology and Pollution Control (Ministry of Education) Hunan University  Changsha 410082 China"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Yongxi","family":"Chen","sequence":"additional","affiliation":[{"name":"College of Environmental Science and Engineering Key Laboratory of Environmental Biology and Pollution Control (Ministry of Education) Hunan University  Changsha 410082 China"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Qingkai","family":"shi","sequence":"additional","affiliation":[{"name":"College of Environmental Science and Engineering Key Laboratory of Environmental Biology and Pollution Control (Ministry of Education) Hunan University  Changsha 410082 China"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Zenglin","family":"Ouyang","sequence":"additional","affiliation":[{"name":"College of Environmental Science and Engineering Key Laboratory of Environmental Biology and Pollution Control (Ministry of Education) Hunan University  Changsha 410082 China"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Xuanming","family":"Liu","sequence":"additional","affiliation":[{"name":"College of Biology Hunan University  Changsha 410082 China"}],"role":[{"role":"author","vocabulary":"crossref"}]}],"member":"311","published-online":{"date-parts":[[2024,3,10]]},"reference":[{"key":"e_1_2_8_1_1","volume":"55","author":"Ng C.","year":"2021","journal-title":"Environ. 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