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Mapping of Solvent-Mediated Molecular Self-Assembly of Iron(III) Discrete Compounds: Exploring Their Magnetic Behavior and Phosphatase-Like Activity
Crystal Growth & Design ( IF 3.2 ) Pub Date : 2020-01-21 , DOI: 10.1021/acs.cgd.9b01521 Tania Chowdhury 1 , Amit Adhikary 1 , Manasi Roy 2 , Ennio Zangrando 3 , Debabrata Samanta 4 , Debasis Das 1
Crystal Growth & Design ( IF 3.2 ) Pub Date : 2020-01-21 , DOI: 10.1021/acs.cgd.9b01521 Tania Chowdhury 1 , Amit Adhikary 1 , Manasi Roy 2 , Ennio Zangrando 3 , Debabrata Samanta 4 , Debasis Das 1
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Two newly synthesized Fe(III) based complexes, [Fe4L2(μ3-O)2(Cl)2(MeOH)4(H2O)4](ClO4)2·4H2O·MeOH (1) and [Fe2L3]·4DMF (2) were isolated in solid crystalline form using the reaction of iron(III) perchlorate with the ligand H2L (H2L = 6,6′-((1E,1′E)-hydrazine-1,2-diylidenebis(methanylylidene))bis(2-methoxyphenol). (DMF= N,N-dimethylformamide, MeOH = methanol). Compound 1 was self-assembled in MeOH, but when the solvent was changed to DMF, compound 2 was harvested. Furthermore, compound 1 was converted to compound 2 just by dissolving compound 1 in DMF. Sequential self-assembly and conversion of compound 1 to 2 were monitored by UV–vis spectroscopy and ESI-Mass spectroscopy in solution phase. Single crystal X-ray analysis showed that compound 1 has μ3-oxo bridged tetranuclear structure whereas compound 2 has puckered dinuclear structure. Magnetic studies indeed revealed frustrated magnetic spin for compound 1 whereas antiferromagnetic interaction was observed for compound 2. The spectrophotometrical investigation on their phosphatase like activity revealed remarkable hydrolytic efficiency for both the complexes. Michaelis–Menten-derived kinetic parameters suggest the competitiveness of the rate of P–O bond fission employing the phosphomonoester (4-nitrophenyl)phosphate (PNPP) in 97.5% DMF is 1 > 2, and the kcat value lies in the range 28.95–38.43 s–1 at 298 K. Computational calculations have verified the higher catalytic activity of compounds 1 over 2 attributed to the large number of labile groups attached to the metal centers.
中文翻译：
溶剂介导的铁（III）离散化合物分子自组装的映射：探索其磁行为和类似磷酸酶的活性
两个新合成的铁（III）络合物，[铁4大号2（μ 3 -O）2（Cl）的2（甲醇）4（H 2 O）4 ]（CLO 4）2 ·4H 2 O·MeOH中（1）和[Fe 2 L 3 ]·4DMF（2）通过高氯酸铁（III）与配体H 2 L（H 2 L = 6,6'-（（1 E，1 ′ E）-肼-1,2-二亚甲基双（亚甲基亚烷基））双（2-甲氧基苯酚）。（DMF = N，N-二甲基甲酰胺，MeOH ＝甲醇）。化合物1在MeOH中自组装，但当溶剂变为DMF时，收获化合物2。此外，化合物1转化为化合物2只是通过将化合物1在DMF中。在溶液相中，通过紫外可见光谱法和ESI-质谱法监测化合物1到2的顺序自组装和转化。单晶X-射线分析结果显示，化合物1具有μ 3 -氧代桥连四结构，而化合物2具有起皱的双核结构。磁性研究确实显示化合物1的磁自旋受挫，而化合物2则观察到反铁磁相互作用。对它们的磷酸酶样活性进行分光光度研究表明，两种配合物均具有出色的水解效率。Michaelis–Menten得出的动力学参数表明，使用磷酸单酯（4-硝基苯基）磷酸酯（PNPP）在97.5％DMF中进行P–O键裂变速率的竞争力为1 > 2，并且k cat值在28.95范围内在298 K时为–38.43 s –1。计算计算证明了化合物1的较高催化活性超过2个归因于附着在金属中心的大量不稳定基团。
更新日期：2020-01-22
中文翻译：
溶剂介导的铁（III）离散化合物分子自组装的映射：探索其磁行为和类似磷酸酶的活性
两个新合成的铁（III）络合物，[铁4大号2（μ 3 -O）2（Cl）的2（甲醇）4（H 2 O）4 ]（CLO 4）2 ·4H 2 O·MeOH中（1）和[Fe 2 L 3 ]·4DMF（2）通过高氯酸铁（III）与配体H 2 L（H 2 L = 6,6'-（（1 E，1 ′ E）-肼-1,2-二亚甲基双（亚甲基亚烷基））双（2-甲氧基苯酚）。（DMF = N，N-二甲基甲酰胺，MeOH ＝甲醇）。化合物1在MeOH中自组装，但当溶剂变为DMF时，收获化合物2。此外，化合物1转化为化合物2只是通过将化合物1在DMF中。在溶液相中，通过紫外可见光谱法和ESI-质谱法监测化合物1到2的顺序自组装和转化。单晶X-射线分析结果显示，化合物1具有μ 3 -氧代桥连四结构，而化合物2具有起皱的双核结构。磁性研究确实显示化合物1的磁自旋受挫，而化合物2则观察到反铁磁相互作用。对它们的磷酸酶样活性进行分光光度研究表明，两种配合物均具有出色的水解效率。Michaelis–Menten得出的动力学参数表明，使用磷酸单酯（4-硝基苯基）磷酸酯（PNPP）在97.5％DMF中进行P–O键裂变速率的竞争力为1 > 2，并且k cat值在28.95范围内在298 K时为–38.43 s –1。计算计算证明了化合物1的较高催化活性超过2个归因于附着在金属中心的大量不稳定基团。
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