{"title":"单核镍（II）配合物的合成、晶体结构、理论研究及催化活性研究","authors":"Manisha Das, Debashis Ray","doi":"10.1007/s11243-024-00622-6","DOIUrl":null,"url":null,"abstract":"<div><p>A mononuclear square planar complex of [Ni(<i>o</i>-val)<sub>2</sub>]·2H<sub>2</sub>O (<b>NiL</b><sub><b>2</b></sub>) (where <i>o</i>-val is <i>o</i>-vanillin anion) has been synthesized by reacting nickel(II) chloride hexahydrate with <i>o</i>-vanillin followed by characterization of the complex by UV–Vis and FT-IR spectroscopic techniques and single-crystal X-ray diffraction analysis technique. Theoretically calculated IR frequencies well matched with the experimental data in solid state. HOMO–LUMO energy of the complex has been calculated in gas phase as well as in solvent phase (MeOH, EtOH and DMF) to predict the kinetic stability of the complex. Presence of H-bonding interaction within the complex with lattice water molecule was supported by Hirshfeld surface analysis, and the calculated H-bonding energy was found to be 7.5368 kJ/mol. Complex <b>NiL</b><sub><b>2</b></sub> (L = <i>o</i>-val) was found to be active for catalysing the oxidation of 3,5-DTBCH<sub>2</sub> to 3,5-DTBQ under aerobic condition in methanol solvent with turnover number (<i>k</i><sub>cat</sub>) 230 h<sup>‒1</sup>. Phenoxazinone synthase activity of the complex NiL<sub>2</sub> was also investigated using 2-aminophenol as a model substrate in methanol medium, and the <i>k</i><sub>cat</sub>value was found to be 45 h<sup>‒1</sup>.</p></div>","PeriodicalId":803,"journal":{"name":"Transition Metal Chemistry","volume":"50 3","pages":"269 - 281"},"PeriodicalIF":1.7000,"publicationDate":"2024-11-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Synthesis, crystal structure, theoretical investigation and catalytic activity study of mononuclear nickel(II) complex\",\"authors\":\"Manisha Das, Debashis Ray\",\"doi\":\"10.1007/s11243-024-00622-6\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<div><p>A mononuclear square planar complex of [Ni(<i>o</i>-val)<sub>2</sub>]·2H<sub>2</sub>O (<b>NiL</b><sub><b>2</b></sub>) (where <i>o</i>-val is <i>o</i>-vanillin anion) has been synthesized by reacting nickel(II) chloride hexahydrate with <i>o</i>-vanillin followed by characterization of the complex by UV–Vis and FT-IR spectroscopic techniques and single-crystal X-ray diffraction analysis technique. Theoretically calculated IR frequencies well matched with the experimental data in solid state. HOMO–LUMO energy of the complex has been calculated in gas phase as well as in solvent phase (MeOH, EtOH and DMF) to predict the kinetic stability of the complex. Presence of H-bonding interaction within the complex with lattice water molecule was supported by Hirshfeld surface analysis, and the calculated H-bonding energy was found to be 7.5368 kJ/mol. Complex <b>NiL</b><sub><b>2</b></sub> (L = <i>o</i>-val) was found to be active for catalysing the oxidation of 3,5-DTBCH<sub>2</sub> to 3,5-DTBQ under aerobic condition in methanol solvent with turnover number (<i>k</i><sub>cat</sub>) 230 h<sup>‒1</sup>. Phenoxazinone synthase activity of the complex NiL<sub>2</sub> was also investigated using 2-aminophenol as a model substrate in methanol medium, and the <i>k</i><sub>cat</sub>value was found to be 45 h<sup>‒1</sup>.</p></div>\",\"PeriodicalId\":803,\"journal\":{\"name\":\"Transition Metal Chemistry\",\"volume\":\"50 3\",\"pages\":\"269 - 281\"},\"PeriodicalIF\":1.7000,\"publicationDate\":\"2024-11-27\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Transition Metal Chemistry\",\"FirstCategoryId\":\"92\",\"ListUrlMain\":\"https://link.springer.com/article/10.1007/s11243-024-00622-6\",\"RegionNum\":4,\"RegionCategory\":\"化学\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q3\",\"JCRName\":\"CHEMISTRY, INORGANIC & NUCLEAR\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Transition Metal Chemistry","FirstCategoryId":"92","ListUrlMain":"https://link.springer.com/article/10.1007/s11243-024-00622-6","RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q3","JCRName":"CHEMISTRY, INORGANIC & NUCLEAR","Score":null,"Total":0}
Synthesis, crystal structure, theoretical investigation and catalytic activity study of mononuclear nickel(II) complex
A mononuclear square planar complex of [Ni(o-val)2]·2H2O (NiL2) (where o-val is o-vanillin anion) has been synthesized by reacting nickel(II) chloride hexahydrate with o-vanillin followed by characterization of the complex by UV–Vis and FT-IR spectroscopic techniques and single-crystal X-ray diffraction analysis technique. Theoretically calculated IR frequencies well matched with the experimental data in solid state. HOMO–LUMO energy of the complex has been calculated in gas phase as well as in solvent phase (MeOH, EtOH and DMF) to predict the kinetic stability of the complex. Presence of H-bonding interaction within the complex with lattice water molecule was supported by Hirshfeld surface analysis, and the calculated H-bonding energy was found to be 7.5368 kJ/mol. Complex NiL2 (L = o-val) was found to be active for catalysing the oxidation of 3,5-DTBCH2 to 3,5-DTBQ under aerobic condition in methanol solvent with turnover number (kcat) 230 h‒1. Phenoxazinone synthase activity of the complex NiL2 was also investigated using 2-aminophenol as a model substrate in methanol medium, and the kcatvalue was found to be 45 h‒1.
期刊介绍：
Transition Metal Chemistry is an international journal designed to deal with all aspects of the subject embodied in the title: the preparation of transition metal-based molecular compounds of all kinds (including complexes of the Group 12 elements), their structural, physical, kinetic, catalytic and biological properties, their use in chemical synthesis as well as their application in the widest context, their role in naturally occurring systems etc.
Manuscripts submitted to the journal should be of broad appeal to the readership and for this reason, papers which are confined to more specialised studies such as the measurement of solution phase equilibria or thermal decomposition studies, or papers which include extensive material on f-block elements, or papers dealing with non-molecular materials, will not normally be considered for publication. Work describing new ligands or coordination geometries must provide sufficient evidence for the confident assignment of structural formulae; this will usually take the form of one or more X-ray crystal structures.
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