无机化学学报Pub Date : 2021-11-10DOI: 10.11862/cjic.2021.236
梁苏卓成,姬国勋,孙新利,李国东,张仕通
{"title":"Si掺杂调控15-冠-5配位Li+机理的理论研究。 Theoretical Studies on Mechanism of 15-Crown-5 Coordinating with Li+ Regulated by Si Doping","authors":"梁苏卓成,姬国勋,孙新利,李国东,张仕通","doi":"10.11862/cjic.2021.236","DOIUrl":"https://doi.org/10.11862/cjic.2021.236","url":null,"abstract":"基于密度泛函理论研究了以—SiMe2—SiMe2—单元或—CH2—SiMe2—单元取代—CH2—CH2—的方式调控15-冠-5配位Li+性能的机理。结果表明掺杂Si能够增大冠醚的尺寸,并且通过不同的掺杂方式可以有效增强/减弱冠醚配位Li+的能力。分子中的原子(AIM)理论的电子密度拓扑分析和对称匹配微扰理论(SAPT)能量分解分析表明,冠醚与Li+的相互作用本质为伴随少量轨道极化和电子转移的离子-偶极相互作用。由于Si的电子比C更容易被O和Li+极化,因此Si掺杂能够增强冠醚-Li+之间的静电相互作用和诱导相互作用,但自然布居分析表明,若掺杂之后冠醚环内存在Si—O—Si单元,整体上将使O难以充分极化Si的电子,同时导致带正电的Si与Li+距离更近,因此不利于冠醚配位Li+。","PeriodicalId":501515,"journal":{"name":"无机化学学报","volume":"10 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2021-11-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"138535546","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
无机化学学报Pub Date : 2021-11-10DOI: 10.11862/cjic.2021.224
任永合,李鲁超,丁琦晖,黄永清,赵越
{"title":"基于配位键和次级作用力协同效应构建的两个Co(Ⅱ) /Cd(Ⅱ) 配位超分子网络的结构及荧光性质。 Structures and Luminescence Property of Two Co(Ⅱ) and Cd(Ⅱ) Supramolecular Coordination Networks Created via Synergistic Effect of Coordination Bonds and Secondary Interactions","authors":"任永合,李鲁超,丁琦晖,黄永清,赵越","doi":"10.11862/cjic.2021.224","DOIUrl":"https://doi.org/10.11862/cjic.2021.224","url":null,"abstract":"以3-羧基-1-(4-羧基苄基)吡啶溴酸盐((H2L) Br)分别与Co(Ⅱ) 和Cd(Ⅱ) 金属盐反应,制备了2个配合物[Co (L)2(H2O)4]·2H2O (1)和[Cd (L)2(H2O)]·3H2O (2)。晶体结构分析揭示配合物1是一个中性的单核配合物,其拥有丰富的并可作为超分子合成子的氢键和π-π作用力组分。对于1,单核的[Co (L)2(H2O)4]实体首先通过氢键形成具有孔道结构的二维层,该二维层进一步通过π-π堆积作用形成三维的多孔配位超分子。配合物2具有一维的“之”字形链状结构,该链通过悬挂的L配体之间的π-π作用力形成一维梯形结构。该一维梯形链进一步通过梯形边之间存在的2种π-π堆积作用形成波浪状的二维层。二维层进一步通过8种类型的O—H�O氢键连接形成三维的超分子结构。根据拓扑的观点,配合物2中的一维链采取胶合板排列。此外,配合物2显示了强的紫外荧光发射,平均寿命为2.54 ns。","PeriodicalId":501515,"journal":{"name":"无机化学学报","volume":"1 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2021-11-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"138542026","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
无机化学学报Pub Date : 2021-11-10DOI: 10.11862/cjic.2021.229
张炜,张钰伊,卞亚杰,陈梦迪,张晓磊,金庆原,胡炳文
{"title":"Au@ZIF-8核壳结构中金纳米粒子分布的调控及其在荧光分子光致发光传感中的应用。 Controlling Distribution of Gold Nanoparticles in Au@ZIF-8 Core-Shell Structures for Sensing Fluorescent Molecules with Photoluminescence","authors":"张炜,张钰伊,卞亚杰,陈梦迪,张晓磊,金庆原,胡炳文","doi":"10.11862/cjic.2021.229","DOIUrl":"https://doi.org/10.11862/cjic.2021.229","url":null,"abstract":"控制金属@MOF核壳纳米结构中金属纳米粒子的分布不容易实现。我们应用了合成MOF胶体粒子所用到的配位调制方法来合成Au@ZIF-8核壳纳米结构。通过使用过量的2-甲基咪唑和不同用量的1-甲基咪唑可获得不同的Au@ZIF-8。该合成方法可在ZIF-8纳米晶体中灵活调整Au纳米粒子(Au NPs)的分布。此外,我们分别研究了2种不同尺寸的荧光分子与Au@ZIF-8结合后的光致发光光谱和寿命。ZIF-8的孔径可以决定这2种分子是否可通过多孔壳结构接近Au NPs。分子光学特性对Au NPs近场的发光增强和荧光猝灭的竞争非常敏感。","PeriodicalId":501515,"journal":{"name":"无机化学学报","volume":"82 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2021-11-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"138535550","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
无机化学学报Pub Date : 2021-11-10DOI: 10.11862/cjic.2021.231
熊鼎奇,傅鹏鲲,李雨燕,张小雨,杨青林,贾梅梅,朱艳艳,董秀延
{"title":"基于咪唑羧酸配体镉(Ⅱ)配合物的合成、结构调控及其性质表征。 Synthesis, Structure Regulation and Characterization of Cadmium(Ⅱ) Complexes Based on Imidazole Carboxylic Acid Ligands","authors":"熊鼎奇,傅鹏鲲,李雨燕,张小雨,杨青林,贾梅梅,朱艳艳,董秀延","doi":"10.11862/cjic.2021.231","DOIUrl":"https://doi.org/10.11862/cjic.2021.231","url":null,"abstract":"利用水热法,以2-(4-羧基-苯基)咪唑-4,5-二羧酸(H3L)为主配体,在辅配体1,10-菲咯啉(1,10-phen)和1,4-二(1-咪唑基)苯(dib)的调控作用下得到2个新的镉(Ⅱ)配合物:[Cd2(HL)2(1,10-phen)2(H2O)2](1),{[Cd(HL)(dib)0.5(H2O)2]·2H2O}n(2)。并通过单晶X射线衍射、元素分析、热重分析、粉末X射线衍射、红外光谱、Hirshfeld表面分析和密度泛函理论量化计算对1和2进行了分析和表征。配合物1和2均属于三斜晶系和P1空间群,且1为零维结构,2为一维链状结构。","PeriodicalId":501515,"journal":{"name":"无机化学学报","volume":"17 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2021-11-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"138535545","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}