{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,8,18]],"date-time":"2026-08-18T04:58:20Z","timestamp":1787029100512,"version":"build-2736575974"},"reference-count":40,"publisher":"MDPI AG","issue":"24","license":[{"start":{"date-parts":[[2024,12,13]],"date-time":"2024-12-13T00:00:00Z","timestamp":1734048000000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"funder":[{"DOI":"10.13039\/501100001809","name":"National Natural Science Foundation of China","doi-asserted-by":"publisher","award":["NSFC 52174246"],"award-info":[{"award-number":["NSFC 52174246"]}],"id":[{"id":"10.13039\/501100001809","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100001809","name":"National Natural Science Foundation of China","doi-asserted-by":"publisher","award":["U20A20269"],"award-info":[{"award-number":["U20A20269"]}],"id":[{"id":"10.13039\/501100001809","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100001809","name":"National Natural Science Foundation of China","doi-asserted-by":"publisher","award":["NSFC 52374264"],"award-info":[{"award-number":["NSFC 52374264"]}],"id":[{"id":"10.13039\/501100001809","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100001809","name":"National Natural Science Foundation of China","doi-asserted-by":"publisher","award":["AA23073018"],"award-info":[{"award-number":["AA23073018"]}],"id":[{"id":"10.13039\/501100001809","id-type":"DOI","asserted-by":"publisher"}]},{"name":"Guangxi Science and Technology Major Project","award":["NSFC 52174246"],"award-info":[{"award-number":["NSFC 52174246"]}]},{"name":"Guangxi Science and Technology Major Project","award":["U20A20269"],"award-info":[{"award-number":["U20A20269"]}]},{"name":"Guangxi Science and Technology Major Project","award":["NSFC 52374264"],"award-info":[{"award-number":["NSFC 52374264"]}]},{"name":"Guangxi Science and Technology Major Project","award":["AA23073018"],"award-info":[{"award-number":["AA23073018"]}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["Molecules"],"abstract":"<jats:p>Sphalerite flotation is generally achieved by copper activation followed by xanthate collection. This study aims to propose a design idea to find novel collectors from the perspective of molecular design and prove the theoretical feasibility that the collector can effectively recover sphalerite without copper activation. To address this, 30 compounds containing different structures of sulfur atoms and different neighboring atoms were designed based on coordination chemistry. Twelve potential collectors were screened, and their properties and interactions with a hydrated sphalerite (110) surface were evaluated. Compound 27 (C2H4S22\u2212) showed the greatest reactivity, suggesting that the double-coordination structure of two sulfhydryl groups is an effective molecular structure for direct sphalerite flotation. The DFTB+ and MD results demonstrate that 1,2-butanedithiol (C4H10S2), having a similar coordination structure to compound 27, has the potential to replace the traditional reagent scheme of sphalerite flotation. The strong reagent\u2013surface interaction is attributed to the overlap of Zn 3d with S 3p orbitals, the most negative electrostatic potential, the relatively high EHOMO and low average local ionization energy, and the eliminated steric hindrance effect. It is expected that this study can provide a design idea for the targeted design and development of novel reagents for complex sulfide ore flotation.<\/jats:p>","DOI":"10.3390\/molecules29245882","type":"journal-article","created":{"date-parts":[[2024,12,13]],"date-time":"2024-12-13T05:55:45Z","timestamp":1734069345000},"page":"5882","update-policy":"https:\/\/doi.org\/10.3390\/mdpi_crossmark_policy","source":"Crossref","is-referenced-by-count":7,"title":["Molecular Design and Mechanism Study of Non-Activated Collectors for Sphalerite (ZnS) Based on Coordination Chemistry Theory and Quantum Chemical Simulation"],"prefix":"10.3390","volume":"29","author":[{"ORCID":"https:\/\/orcid.org\/0000-0003-1344-2732","authenticated-orcid":false,"given":"Xiaoqin","family":"Tang","sequence":"first","affiliation":[{"name":"School of Chemistry and Chemical Engineering, School of Resources, Environment and Materials, Guangxi University, Nanning 530004, China"},{"name":"State Key Laboratory of Featured Metal Materials and Life-Cycle Safety for Composite Structures, Guangxi University, Nanning 530004, China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Yilang","family":"Pan","sequence":"additional","affiliation":[{"name":"School of Chemistry and Chemical Engineering, School of Resources, Environment and Materials, Guangxi University, Nanning 530004, China"},{"name":"State Key Laboratory of Featured Metal Materials and Life-Cycle Safety for Composite Structures, Guangxi University, Nanning 530004, China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Jianhua","family":"Chen","sequence":"additional","affiliation":[{"name":"School of Chemistry and Chemical Engineering, School of Resources, Environment and Materials, Guangxi University, Nanning 530004, China"},{"name":"State Key Laboratory of Featured Metal Materials and Life-Cycle Safety for Composite Structures, Guangxi University, Nanning 530004, China"},{"name":"Guangxi Higher School Key Laboratory of Minerals Engineering, Guangxi University, Nanning 530004, China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Ye","family":"Chen","sequence":"additional","affiliation":[{"name":"School of Chemistry and Chemical Engineering, School of Resources, Environment and Materials, Guangxi University, Nanning 530004, China"},{"name":"State Key Laboratory of Featured Metal Materials and Life-Cycle Safety for Composite Structures, Guangxi University, Nanning 530004, China"},{"name":"Guangxi Higher School Key Laboratory of Minerals Engineering, Guangxi University, Nanning 530004, China"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"1968","published-online":{"date-parts":[[2024,12,13]]},"reference":[{"key":"ref_1","doi-asserted-by":"crossref","unstructured":"Tang, H., Deng, Z., Tang, Y., Tong, X., and Wei, Z. 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