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Crystal structure, chemical nuclease activity, and VHPO mimicking potential of oxovanadium(IV) complexes—A combined experimental and computational study
Applied Organometallic Chemistry ( IF 3.7 ) Pub Date : 2020-11-16 , DOI: 10.1002/aoc.6106 R. Biju Bennie 1 , D. Jim Livingston 1 , C. Joel 1 , D. Jeyanthi 2 , Rajadurai Vijay Solomon 3
Applied Organometallic Chemistry ( IF 3.7 ) Pub Date : 2020-11-16 , DOI: 10.1002/aoc.6106 R. Biju Bennie 1 , D. Jim Livingston 1 , C. Joel 1 , D. Jeyanthi 2 , Rajadurai Vijay Solomon 3
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A series of oxovanadium(IV) complexes [VO(salala)(phen)] (1), [VO(salala)(bpy)] (2), and [VO(napala)(phen)] (3) where salala and napala are N‐salicylidene‐β‐alanate and N‐napthalidene‐β‐alanate, respectively, and phen = 1,10‐phenanthroline and bpy = 2,2′‐bipyridine have been synthesized. The single‐crystal X‐ray crystallographic data of complex 2 reveal that its crystal structure exists in the monoclinic space group P21/a. All the complexes adopted distorted octahedral geometry and are confirmed through various spectral techniques including FTIR, UV–Vis, ESI mass, EPR, molar conductance, and magnetic measurements. To gain insights into the electronic structure of these synthesized complexes, density functional theory calculations have been carried out although UV absorption spectra of these complexes are simulated from time‐dependent density functional theory calculations. The cyclic voltammograms reveal the irreversible and the one‐electron transfer process of the complexes. The chemical nuclease activity of the complexes has also been done on pUC19 DNA. The results show that complex 2 acts as an excellent enzyme mimic of vanadium‐dependent bromoperoxidase involving in the effective bromination of phenol red at room temperature in acetonitrile medium. So investigation on the vanadium complex catalyzed conversion of organic substrates to corresponding brominated products has been a field of active research and found that the complex is certainly a VHPO mimic.
中文翻译：
氧钒（IV）配合物的晶体结构，化学核酸酶活性和VHPO模拟电位—结合实验和计算研究
一系列氧钒（IV）络合物[VO（salala）（phen）]（1），[VO（salala）（bpy）]（2）和[VO（napala）（phen）]（3），其中萨拉拉和napala分别是N-水杨基-β-丙氨酸盐和N-萘基-β-丙氨酸盐，已合成phen = 1,10-菲咯啉和bpy = 2,2'-联吡啶。配合物2的单晶X射线晶体学数据表明其晶体结构存在于单斜空间群P2 1中/一种。所有配合物均采用扭曲的八面体几何形状，并已通过各种光谱技术得到证实，包括FTIR，UV-Vis，ESI质量，EPR，摩尔电导和磁测量。为了深入了解这些合成的配合物的电子结构，尽管从依赖时间的密度泛函理论计算中模拟了这些配合物的紫外吸收光谱，但仍进行了密度泛函理论计算。循环伏安图显示了络合物的不可逆和单电子转移过程。该复合物的化学核酸酶活性也已在pUC19 DNA上完成。结果表明，配合物2是钒依赖性溴过氧化物酶的极佳酶模拟物，参与在室温下在乙腈介质中有效溴化酚红。
更新日期：2020-11-16
中文翻译：
氧钒（IV）配合物的晶体结构，化学核酸酶活性和VHPO模拟电位—结合实验和计算研究
一系列氧钒（IV）络合物[VO（salala）（phen）]（1），[VO（salala）（bpy）]（2）和[VO（napala）（phen）]（3），其中萨拉拉和napala分别是N-水杨基-β-丙氨酸盐和N-萘基-β-丙氨酸盐，已合成phen = 1,10-菲咯啉和bpy = 2,2'-联吡啶。配合物2的单晶X射线晶体学数据表明其晶体结构存在于单斜空间群P2 1中/一种。所有配合物均采用扭曲的八面体几何形状，并已通过各种光谱技术得到证实，包括FTIR，UV-Vis，ESI质量，EPR，摩尔电导和磁测量。为了深入了解这些合成的配合物的电子结构，尽管从依赖时间的密度泛函理论计算中模拟了这些配合物的紫外吸收光谱，但仍进行了密度泛函理论计算。循环伏安图显示了络合物的不可逆和单电子转移过程。该复合物的化学核酸酶活性也已在pUC19 DNA上完成。结果表明，配合物2是钒依赖性溴过氧化物酶的极佳酶模拟物，参与在室温下在乙腈介质中有效溴化酚红。
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