{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,10,6]],"date-time":"2026-10-06T04:04:56Z","timestamp":1791259496400,"version":"4.1.0"},"reference-count":32,"publisher":"MDPI AG","issue":"5","license":[{"start":{"date-parts":[[2024,2,28]],"date-time":"2024-02-28T00:00:00Z","timestamp":1709078400000},"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":["21171132"],"award-info":[{"award-number":["21171132"]}],"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":["2020ZJ1054"],"award-info":[{"award-number":["2020ZJ1054"]}],"id":[{"id":"10.13039\/501100001809","id-type":"DOI","asserted-by":"publisher"}]},{"name":"Science Foundation of Weifang","award":["21171132"],"award-info":[{"award-number":["21171132"]}]},{"name":"Science Foundation of Weifang","award":["2020ZJ1054"],"award-info":[{"award-number":["2020ZJ1054"]}]},{"name":"Science Foundation of Weiyuan Scholars Innovation Team","award":["21171132"],"award-info":[{"award-number":["21171132"]}]},{"name":"Science Foundation of Weiyuan Scholars Innovation Team","award":["2020ZJ1054"],"award-info":[{"award-number":["2020ZJ1054"]}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["Molecules"],"abstract":"<jats:p>A new bis-Schiff base (L) Ca(II) complex, CaL, was synthesized by the reaction of calcium perchlorate tetrahydrate, 1,3-diamino-2-hydroxypropane, and 2-formyl phenoxyacetic acid in an ethanol\u2013water (v:v = 2:1) solution and characterized by IR, UV-vis, TG-DTA, and X-ray single crystal diffraction analysis. The structural analysis indicates that the Ca(II) complex crystallizes in the monoclinic system, space group P121\/n1, and the Ca(II) ions are six-coordinated with four O atoms (O8, O9, O11, O12, or O1, O2, O4, O6) and two N atoms (N1, N2, or N3, N4) of one bis-Schiff base ligand. The Ca(II) complex forms a tetramer by intermolecular O-H\u2026O hydrogen bonds. The tetramer units further form a three-dimensional network structure by \u03c0\u2013\u03c0 stacking interactions of benzene rings. The Hirschfeld surface of the Ca(II) complex shows that the H\u2026H contacts represent the largest contribution (41.6%) to the Hirschfeld surface, followed by O\u2026H\/H\u2026O and C\u2026H\/H\u2026C contacts with contributions of 35.1% and 18.1%, respectively. To understand the electronic structure of the Ca(II) complex, the DFT calculations were carried out. The photocatalytic CO2 reduction test of the Ca(II) complex exhibited a yield of 47.9 \u03bcmol\/g (CO) and a CO selectivity of 99.3% after six hours.<\/jats:p>","DOI":"10.3390\/molecules29051047","type":"journal-article","created":{"date-parts":[[2024,2,28]],"date-time":"2024-02-28T09:26:17Z","timestamp":1709112377000},"page":"1047","update-policy":"https:\/\/doi.org\/10.3390\/mdpi_crossmark_policy","source":"Crossref","is-referenced-by-count":42,"title":["Synthesis, Structural Characterization, Hirschfeld Surface Analysis, Density Functional Theory, and Photocatalytic CO2 Reduction Activity of a New Ca(II) Complex with a Bis-Schiff Base Ligand"],"prefix":"10.3390","volume":"29","author":[{"ORCID":"https:\/\/orcid.org\/0000-0002-0050-1900","authenticated-orcid":false,"given":"Xishi","family":"Tai","sequence":"first","affiliation":[{"name":"College of Chemistry and Chemical Engineering, Weifang University, Weifang 261061, China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Xihai","family":"Yan","sequence":"additional","affiliation":[{"name":"College of Chemistry and Chemical Engineering, Weifang University, Weifang 261061, China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Lihua","family":"Wang","sequence":"additional","affiliation":[{"name":"College of Biology and Oceanography, Weifang University, Weifang 261061, China"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"1968","published-online":{"date-parts":[[2024,2,28]]},"reference":[{"key":"ref_1","doi-asserted-by":"crossref","first-page":"214440","DOI":"10.1016\/j.ccr.2022.214440","article-title":"Nanoarchitectonics of MXene\/semiconductor heterojunctions toward artificial photosynthesis via photocatalytic CO2 reduction","volume":"459","author":"Liu","year":"2022","journal-title":"Coord. Chem. Rev."},{"key":"ref_2","first-page":"20230196","article-title":"Progress in the construction of metal oxide heterojunctions and their application in photocatalytic CO2 reduction","volume":"44","author":"Li","year":"2023","journal-title":"Chem. J. Chin. Univ."},{"key":"ref_3","doi-asserted-by":"crossref","first-page":"648","DOI":"10.1038\/s41929-019-0306-7","article-title":"Designing materials for electrochemical carbon dioxide recycling","volume":"2","author":"Ross","year":"2019","journal-title":"Nat. Catal."},{"key":"ref_4","doi-asserted-by":"crossref","first-page":"5597","DOI":"10.1021\/acssuschemeng.2c07626","article-title":"Improving the CO2 Hydrogenation Activity of Photocatalysts via the Synergy between Surface Frustrated Lewis Pairs and the CuPt Alloy","volume":"11","author":"Gao","year":"2023","journal-title":"ACS Sustain. Chem. Eng."},{"key":"ref_5","doi-asserted-by":"crossref","first-page":"121927","DOI":"10.1016\/j.apcatb.2022.121927","article-title":"New insight into photocatalytic CO2 conversion with nearly 100% CO selectivity by CuO-Pd\/HxMoO3-y hybrids","volume":"320","author":"Yin","year":"2023","journal-title":"Appl. Catal. B Environ."},{"key":"ref_6","doi-asserted-by":"crossref","first-page":"1257564","DOI":"10.1016\/j.apsusc.2023.157564","article-title":"Role of Ag, Pd cocatalysts on layered SrBi2Ta2O9 in enhancing the activity and selectivity of photocatalytic CO2 reaction","volume":"632","author":"Heng","year":"2023","journal-title":"Appl. Surf. Sci."},{"key":"ref_7","doi-asserted-by":"crossref","first-page":"140805","DOI":"10.1016\/j.cej.2022.140805","article-title":"Precision loading of Pd on Cu species for highly selective CO2 photoreduction to methanol","volume":"456","author":"Shang","year":"2023","journal-title":"Chem. Eng. J."},{"key":"ref_8","doi-asserted-by":"crossref","first-page":"426","DOI":"10.1016\/j.nanoen.2019.05.060","article-title":"Improved CO2 photocatalytic reduction using a novel 3-component heterojunction","volume":"62","author":"Butburee","year":"2019","journal-title":"Nano Energy"},{"key":"ref_9","doi-asserted-by":"crossref","first-page":"2238","DOI":"10.1021\/jacs.8b13528","article-title":"Hollow multi-shelled structures of Co3O4 dodecahedron with unique crystal orientation for enhanced photocatalytic CO2 reduction","volume":"141","author":"Wang","year":"2019","journal-title":"J. Am. Chem. Soc."},{"key":"ref_10","doi-asserted-by":"crossref","first-page":"2335","DOI":"10.1016\/j.chempr.2020.06.033","article-title":"Magnetic-field-regulated TiO2 {100} facets: A strategy for C-C coupling in CO2 photocatalytic conversion","volume":"6","author":"Jiang","year":"2020","journal-title":"Chem"},{"key":"ref_11","doi-asserted-by":"crossref","first-page":"121158","DOI":"10.1016\/j.apcatb.2022.121158","article-title":"Photoredox coupling of benzyl alcohol oxidation with CO2 reduction over CdS\/TiO2 heterostructure under visible light irradiation","volume":"307","author":"Qi","year":"2022","journal-title":"Appl. Catal. B Environ."},{"key":"ref_12","doi-asserted-by":"crossref","first-page":"121065","DOI":"10.1016\/j.apcatb.2022.121065","article-title":"Graphene aerogel-based NiAl-LDH\/g-C3N4 with ultratight sheet-sheet heterojunction for excellent visible-light photocatalytic activity of CO2 reduction","volume":"306","author":"Yang","year":"2022","journal-title":"Appl. Catal. B Environ."},{"key":"ref_13","doi-asserted-by":"crossref","first-page":"1800762","DOI":"10.1002\/smll.201800762","article-title":"Metallic cobalt\u2013carbon composite as recyclable and robust magnetic photocatalyst for efficient CO2 reduction","volume":"14","author":"Zhao","year":"2018","journal-title":"Small"},{"key":"ref_14","doi-asserted-by":"crossref","unstructured":"Xia, W., Ren, Y.Y., Liu, J., Deng, B.Y., and Wang, F. (2022). Non-synergistic photocatalysis of CO2-to-CO conversion by a binuclear complex of rigidly linking two cobalt catalytic centers. J. Photochem. Photobiol. A Chem., 426.","DOI":"10.1016\/j.jphotochem.2021.113754"},{"key":"ref_15","doi-asserted-by":"crossref","unstructured":"Jing, H.W., Zhao, L., Song, G.Y., Li, J.Y., Wang, Z.Y., Han, Y., and Wang, Z.X. (2023). Application of a mixed-ligand metal-organic framework in photocatalytic CO2 reduction, antibacterial activity and dye adsorption. Molecules, 28.","DOI":"10.3390\/molecules28135204"},{"key":"ref_16","doi-asserted-by":"crossref","first-page":"111","DOI":"10.1142\/S1793292019500243","article-title":"Abundant manganese complex-anchored BiOI hybrid photocatalyst for visible light-driven CO2 reduction","volume":"14","author":"Xin","year":"2019","journal-title":"NANO"},{"key":"ref_17","doi-asserted-by":"crossref","first-page":"288","DOI":"10.3389\/fchem.2019.00288","article-title":"Photocatalytic CO2 reduction using various heteroleptic diimine-diphosphine Cu(I) complexes as photosensitizers","volume":"7","author":"Yasuomi","year":"2019","journal-title":"Front. Chem."},{"key":"ref_18","doi-asserted-by":"crossref","unstructured":"Fu, Z.C., Mi, C., Sun, Y., Yang, Z., Xu, Q.Q., and Fu, W.F. (2019). An unexpected iron (II)-based homogeneous catalytic system for highly efficient CO2-to-CO conversion under visible-light irradiation. Molecules, 24.","DOI":"10.3390\/molecules24101878"},{"key":"ref_19","doi-asserted-by":"crossref","first-page":"13205","DOI":"10.1021\/acsami.3c00955","article-title":"Surface-specific modification of graphitic carbon nitride by plasma for enhanced durability and selectivity of photocatalytic CO2 reduction with a supramolecular photocatalyst","volume":"15","author":"Sakakibara","year":"2023","journal-title":"ACS Appl. Mater. Interfaces"},{"key":"ref_20","doi-asserted-by":"crossref","first-page":"285","DOI":"10.9767\/bcrec.18471","article-title":"Synthesis, structural characterization, hirschfeld surface analysis and photocatalytic CO2 reduction of Yb(III) complex with 4-aacetylphenoxyacetic acid and 1,10-phenanthroline ligands","volume":"18","author":"Tai","year":"2023","journal-title":"Bull. Chem. React. Eng. Catal."},{"key":"ref_21","doi-asserted-by":"crossref","unstructured":"Wang, L.H., and Tai, X.S. (2023). Synthesis, structural characterization, hirschfeld surface analysis and photocatalytic CO2 reduction activity of a new dinuclear Gd(III) complex with 6-phenylpyridine-2-carboxylic acid and 1,10-phenanthroline ligands. Molecules, 28.","DOI":"10.3390\/molecules28227595"},{"key":"ref_22","doi-asserted-by":"crossref","first-page":"9","DOI":"10.2116\/xraystruct.38.9","article-title":"Crystal structure of a hydrolyzed product of the cobalt(III) complex with 1-(3,5-dichlorosalicylideneamino)-3-amino-2-propanol","volume":"38","author":"Mikuriya","year":"2022","journal-title":"X-ray Struct. Anal. Online"},{"key":"ref_23","doi-asserted-by":"crossref","first-page":"7","DOI":"10.2116\/xraystruct.36.7","article-title":"Dinuclear manganese(III) complex with a Schiff-base having a di-\u03bc-acetato-\u03bc-alkoxido-bridged core","volume":"36","author":"Mikuriya","year":"2020","journal-title":"X-ray Struct. Anal. Online"},{"key":"ref_24","doi-asserted-by":"crossref","first-page":"55","DOI":"10.2116\/xraystruct.32.55","article-title":"Synthesis and crystal structures of dinuclear cobalt(III) complexes with 1,3-bis(5-nitrosalicylideneamino)-2-propanol and 1,3-bis(3-nitrosalicylideneamino)-2-propanol","volume":"32","author":"Mikuriya","year":"2016","journal-title":"X-ray Struct. Anal. Online"},{"key":"ref_25","unstructured":"Frisch, M.J., Trucks, G.W., Schlegel, H.B., Scuseria, G.E., Robb, M.A., Cheeseman, J.R., Calmani, G., Barone, V., Petersson, G.A., and Nakatsuji, H. (2019). Gaussian 16, Revision C.02, Gaussian, Inc."},{"key":"ref_26","doi-asserted-by":"crossref","first-page":"1372","DOI":"10.1063\/1.464304","article-title":"A new mixing of Hartree-Fock and local density-functional theories","volume":"98","author":"Becke","year":"1993","journal-title":"J. Chem. Phys."},{"key":"ref_27","doi-asserted-by":"crossref","first-page":"3654","DOI":"10.1063\/1.444267","article-title":"Self-consistent molecular orbital methods. XXIII. A polarization-type basis set for second-row elements","volume":"77","author":"Francl","year":"1982","journal-title":"J. Chem. Phys."},{"key":"ref_28","doi-asserted-by":"crossref","first-page":"580","DOI":"10.1002\/jcc.22885","article-title":"Multiwfn: A multifunctional wavefunction analyzer","volume":"33","author":"Lu","year":"2012","journal-title":"J. Comput. Chem."},{"key":"ref_29","doi-asserted-by":"crossref","first-page":"1006","DOI":"10.1107\/S1600576721002910","article-title":"CrystalExplorer:a program for Hirshfeld surface analysis, visualization and quantitative analysis of molecular crystals","volume":"54","author":"Spackman","year":"2021","journal-title":"J. Appl. Crystallogr."},{"key":"ref_30","doi-asserted-by":"crossref","first-page":"339","DOI":"10.1107\/S0021889808042726","article-title":"OLEX2: A complete structure solution, refinement and analysis program","volume":"42","author":"Dolomanov","year":"2009","journal-title":"J. Appl. Crystallogr."},{"key":"ref_31","doi-asserted-by":"crossref","first-page":"112","DOI":"10.1107\/S0108767307043930","article-title":"A short history of SHELX","volume":"A64","author":"Sheldrick","year":"2008","journal-title":"Acta Crystallogr."},{"key":"ref_32","first-page":"3","article-title":"Crystal structure refinement with SHELXL","volume":"C71","author":"Sheldrick","year":"2015","journal-title":"Acta Crystallogr."}],"container-title":["Molecules"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/www.mdpi.com\/1420-3049\/29\/5\/1047\/pdf","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2025,10,10]],"date-time":"2025-10-10T14:06:29Z","timestamp":1760105189000},"score":1,"resource":{"primary":{"URL":"https:\/\/www.mdpi.com\/1420-3049\/29\/5\/1047"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2024,2,28]]},"references-count":32,"journal-issue":{"issue":"5","published-online":{"date-parts":[[2024,3]]}},"alternative-id":["molecules29051047"],"URL":"https:\/\/doi.org\/10.3390\/molecules29051047","relation":{},"ISSN":["1420-3049"],"issn-type":[{"value":"1420-3049","type":"electronic"}],"subject":[],"published":{"date-parts":[[2024,2,28]]}}}