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Spectroscopic Investigation of Size-Dependent CO2 Binding on Cationic Copper Clusters: Analysis of the CO2 Asymmetric Stretch 阳离子铜簇上尺寸依赖性二氧化碳结合的光谱研究:二氧化碳不对称伸展分析
IF 3.3 3区 化学 Q3 CHEMISTRY, PHYSICAL Pub Date : 2024-07-12 DOI: 10.1039/d4cp01797h
Anna Maria Reider, Máté Szalay, Johannes Reichegger, Júlia Barabás, Martin Schmidt, Miriam Kappe, Tibor Höltzl, Paul Scheier, Olga Lushchikova
Photofragmentation spectroscopy, combined with quantum chemical computations, was employed to investigate the position of the asymmetric CO2 stretch in cold He-tagged Cun[CO2]+ (n = 1-10) and Cun[CO2][H2O]+ (n = 1-7) complexes. A blue shift in the band position was observed compared to the free CO2 molecule for Cun[CO2]+ complexes. Furthermore, this shift was found to exhibit a notable dependence on cluster size, progressively redshifting with increasing cluster size. The computations revealed that the CO2 binding energy is the highest for the Cu+ and continuously decreases with increasing cluster size. This dependency could be explained by highlighting the role of polarization in electronic structure, according to energy decomposition analysis. Introduction of water to this complex amplified the redshift of the asymmetric stretch, showing a similar dependency on the cluster size as observed for Cun[CO2]+ complexes.
研究人员利用光碎片光谱法并结合量子化学计算,研究了冷 He 标记 Cun[CO2]+ (n = 1-10) 和 Cun[CO2][H2O]+ (n = 1-7) 复合物中不对称 CO2 伸展的位置。与游离的 CO2 分子相比,Cun[CO2]+ 复合物的带位置发生了蓝移。此外,研究还发现这种偏移与团簇大小有明显的关系,随着团簇大小的增加,偏移逐渐减小。计算结果表明,Cu+ 的二氧化碳结合能最高,并随着团簇大小的增加而不断降低。根据能量分解分析,这种依赖性可以通过强调极化在电子结构中的作用来解释。在该复合物中引入水放大了不对称伸展的红移,显示出与在 Cun[CO2]+ 复合物中观察到的簇大小相似的依赖性。
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引用次数: 0
Rotational spectroscopy of 2,4,6-cycloheptatriene-1-carbonitrile: Facilitating the search for complex cyclic molecules in the ISM' 2,4,6-环庚三烯-1-甲腈的旋转光谱学:促进寻找 ISM 中的复杂环状分子
IF 3.3 3区 化学 Q3 CHEMISTRY, PHYSICAL Pub Date : 2024-07-12 DOI: 10.1039/d4cp01899k
Gayatri Batra, Laura Pille, Benjamin E. Arenas, Melanie Schnell
The recent astronomical observations of the simplest aromatic nitrile benzonitrile, c-C6H5CN, fol- lowed by a five-membered and a bicyclic CN-functionalized ring in TMC-1 have provided a significant impetus to the field for searches of cyclic complex organic molecules in space. One such example is 2,4,6-cycloheptatriene-1-carbonitrile, a seven-membered ring with a -CN group attached to the sp3-hybridized carbon atom. With a permanent electric dipole moment of 4.3 D, this molecule is an excellent candidate for laboratory rotational spectroscopy. In this study, experiments were performed in the 2-8 GHz, 18-26 GHz and 75-110 GHz frequency ranges in a supersonic expansion setup and a room temperature flow cell setup. The measurements across the broad frequency range of 2-110 GHz have enabled the identification and assignment of the vibronic ground state, singly substituted rare- atom isotopologues, and vibrationally excited states. Here, we report the precise determination of the rotational constants, quartic centrifugal distortion constants, nitrogen nuclear quadrupole coupling constants, as well as molecular structure in its vibronic ground state. The comprehensive rotational spectroscopy study of this molecule, covering a large frequency range, forms the basis for its future astronomical detection and thus for extending the pool of detected complex cyclic molecules.
最近对最简单的芳香族腈基苯腈(c-C6H5CN)进行的天文观测,以及随后对 TMC-1 中一个五元环和一个双环 CN 官能环的观测,极大地推动了在太空中寻找环状复杂有机分子的工作。其中一个例子是 2,4,6-环庚三烯-1-甲腈,它是一个七元环,sp3 杂化碳原子上附有一个-CN 基团。该分子的永久电偶极矩为 4.3 D,是实验室旋转光谱学的理想候选分子。本研究采用超音速膨胀装置和室温流动池装置,在 2-8 GHz、18-26 GHz 和 75-110 GHz 频率范围内进行了实验。通过在 2-110 GHz 宽频率范围内进行测量,我们确定并分配了振动基态、单取代稀有原子同素异形体以及振动激发态。在此,我们报告了对其振动基态的旋转常数、四方离心变形常数、氮核四极耦合常数以及分子结构的精确测定。对该分子的全面旋转光谱研究覆盖了很大的频率范围,为将来对其进行天文探测奠定了基础,从而扩大了被探测到的复杂环状分子的范围。
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引用次数: 0
Nuclear quantum and H/D isotope effects on aromaticity: path integral molecular dynamics study. 核量子和 H/D 同位素对芳香性的影响:路径积分分子动力学研究。
IF 2.9 3区 化学 Q3 CHEMISTRY, PHYSICAL Pub Date : 2024-07-12 DOI: 10.1039/d4cp01331j
Hikaru Tanaka, Kazuaki Kuwahata, Masanori Tachikawa, Taro Udagawa

Aromaticity is an important concept in organic chemistry, and thus, many theoretical and experimental studies have been conducted so far. However, the majority of theoretical studies have concentrated on the aromaticity of the stationary point structures. Herein, the influence of nuclear quantum fluctuation (nuclear quantum effects: NQEs) and thermal fluctuation on the aromaticity of benzene have been analyzed by path integral molecular dynamics (PIMD) simulation. The PIMD simulations revealed that the NQEs affected not only the C-H bonds but also the C-C bonds. The HOMA and NICS calculations demonstrated that the aromaticity decreased due to the NQEs of carbon atoms, attributed to an increase in the contribution from specific vibrational modes strongly correlated with benzene's aromaticity.

芳香性是有机化学中的一个重要概念,因此迄今已开展了许多理论和实验研究。然而,大多数理论研究都集中在静止点结构的芳香性上。本文通过路径积分分子动力学(PIMD)模拟分析了核量子波动(核量子效应:NQEs)和热波动对苯芳香性的影响。路径积分分子动力学模拟显示,核量子效应不仅影响 C-H 键,也影响 C-C 键。HOMA 和 NICS 计算表明,碳原子的 NQE 会导致芳香度降低,这是因为与苯的芳香度密切相关的特定振动模式的贡献增加了。
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引用次数: 0
Cyclohepta[def]fluorene as a Bistable Molecule: First Principles Studies on its Electronic Structure and the Effects of Benzo-Extension, Substitution and Solvation 作为双稳态分子的环庚[def]芴:关于其电子结构以及苯并延伸、取代和溶解影响的第一性原理研究
IF 3.3 3区 化学 Q3 CHEMISTRY, PHYSICAL Pub Date : 2024-07-12 DOI: 10.1039/d4cp02247e
Robert Toews, Andreas Köhn
Cyclohepta[def]fluorene 1 and its derivatives have received considerable attention due to possible technological applications as molecular devices. Despite efforts from both theory and experiment, the electronic structure of 1 has remained unclear. Herein, we report advanced first-principles calculations on 1 using a multireference and a coupled-cluster method. We confirm a bistability of 1 between a polar singlet state and a non-polar triple state. We also study the effects of benzo-extension on the electronic structure and the influences of substitution and solvation on the ground state. Our results suggest that deliberate choice of substituents allows to toggle the multiplicity of the ground state. We also propose that due to its bistability, 1 represents an attractive building block for molecular devices.
环庚基[def]芴 1 及其衍生物因可能用作分子器件而受到广泛关注。尽管在理论和实验方面都做出了努力,但1的电子结构仍不清楚。在此,我们报告了利用多参量和耦合簇方法对 1 进行的高级第一原理计算。我们证实了 1 在极性单态和非极性三态之间的双稳态性。我们还研究了苯延伸对电子结构的影响,以及取代和溶解对基态的影响。我们的研究结果表明,有意选择取代基可以切换基态的多重性。我们还提出,由于 1 的双稳态性,它是分子设备的一个有吸引力的构件。
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引用次数: 0
Rapid nucleation and optimal surface-ligand interaction stabilize Wurtzite MnSe 快速成核和最佳表面-配体相互作用稳定了沃特兹态锰硒
IF 3.3 3区 化学 Q3 CHEMISTRY, PHYSICAL Pub Date : 2024-07-12 DOI: 10.1039/d4cp02294g
Rashmi Khan, Shilendra Kumar Sharma, Vivek Chaudhary, Raj Ganesh S. Pala, Sivakumar Sri
Non-native structures (NNS) differ in discrete translational symmetry from the bulk ground state native structure (NS). To explore the extent of deconvolution of various factors relevant to the stabilization of Wurtzite/NNS of MnSe via heat up method, we undertook experiments using various ligands (oleic acid, oleylamine, octadecylamine, stearic acid, and octadecene), solvents (tetraethylene glycol and octadecene), and precursors salts (manganese chloride and manganese acetate). Experiments suggest that oleic acid in the presence of tetraethylene glycol and oleylamine in the presence of octadecene stabilizes Wurtzite/NNS. Further, density functional theory (DFT) computations explore the interaction between functional groups in ligands and the most exposed surfaces of Wurtzite/NNS and Rocksalt/NS polymorphs. Computations suggest that interactions between relevant surface facets with carboxylic acid and the double bond functional groups suppress phase transformation from NNS to NS. In addition, the ionizability of precursor salt also determines the rate of formation of metal-ligand complex and the rate of nucleation. Consequently, the formation rate of Mn-ligand complex is expected to be greater in the case of chloride salt than acetate salt because the chloride salt has higher ionizability in ethylene glycol. From the above, we conclude that the kinetics of Wurtzite/NNS to Rocksalt/NS phase transformation depends majorly on two factors: 1) Nucleation/growth kinetics which is controlled by ionizability of the precursor salt, solvent, and stability of metal-ligand complex, and 2) activation energy barrier of the NNS to NS conversion which is controlled by surface energy minimization with the ligand.
非原生结构(NNS)与基态原生结构(NS)的离散平移对称性不同。为了探索通过升温法稳定锰硒 Wurtzite/NNS 的各种相关因素的解旋程度,我们使用各种配体(油酸、油胺、十八胺、硬脂酸和十八烯)、溶剂(四甘醇和十八烯)和前体盐(氯化锰和醋酸锰)进行了实验。实验表明,四甘醇中的油酸和十八烯中的油胺可以稳定 Wurtzite/NNS。此外,密度泛函理论(DFT)计算还探讨了配体中的官能团与 Wurtzite/NNS 和 Rocksalt/NS 多晶体最外露表面之间的相互作用。计算表明,相关表面面与羧酸和双键官能团之间的相互作用抑制了从 NNS 到 NS 的相变。此外,前驱盐的电离性也决定了金属-配体复合物的形成速率和成核速率。因此,由于氯盐在乙二醇中的电离性较高,预计氯化盐的锰配体形成率将高于醋酸盐。综上所述,我们得出结论:从 Wurtzite/NNS 到 Rocksalt/NS 相变的动力学主要取决于两个因素:1)成核/生长动力学,由前体盐的电离性、溶剂和金属配体复合物的稳定性控制;2)NNS 向 NS 转化的活化能垒,由配体的表面能最小化控制。
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引用次数: 0
Photophysical and redox properties of new donor-acceptor-donor (DAD) compounds containing benzothiadiazole (A) and dimethyldihydroacridine (D) units - a combined experimental and theoretical study 含有苯并噻二唑(A)和二甲基二氢吖啶(D)单元的新型供体-受体-供体(DAD)化合物的光物理和氧化还原特性--实验与理论的综合研究
IF 3.3 3区 化学 Q3 CHEMISTRY, PHYSICAL Pub Date : 2024-07-11 DOI: 10.1039/d4cp02322f
Emilia Polesiak, Malgorzata Makowska-Janusik, Jakub Drapała, Malgorzata Zagorska, Marzena Banasiewicz, Boleslaw Kozankiewicz, Irena Kulszewicz-Bajer, Adam Pron
Four donor-acceptor-donor compounds consisting of 9,9-dimethyl-9,10-dihydroacridine donors differently linked to benzothiadiazole acceptor were designed using DFT calculations and synthesized, namely 4,7-bis(4-(9,9-dimethyl-9,10-dihydroacridine)phenyl)benzo[c][1,2,5]thiadiazole (1), 4,7-Bis(2,5-dimethyl-4-(9,9-dimethyl-9,10-dihydroacridine)phenyl)benzo[c][1,2,5]thiadiazole (2), 4,7-Bis(3,5-di(9,9-dimethyl-9,10-dihydroacridine)phenyl)benzo[c][1,2,5]thiadiazole (3), 4-(3,5-di(9,9-dimethyl-9,10-dihydroacridine)phenyl)-7-(thiophen-2-yl)benzo[c][1,2,5]thiadiazole (4). As predicted theoretically all studied compounds were electrochemically active both in the reduction as well as in the oxidation modes. They underwent one electron quasi-reversible reduction. Oxidation of 1 and 2 involved two electron process transforming them into dications and in parallel their dimerization. Oxidation of 3 and 4 resulted in their oligomerization (polymerization). The electrochemically determined ionisation potentials (IP) of 1 - 4 were similar, covering a narrow range of 5.28 eV - 5.33 eV and consistent with DFT calculations. Larger differences were found for experimentally determined electron affinity (EA) values, being significantly lower for 2 (|EA| = 2.59 eV) as compared to 1, 3 and 4 whose |EA| values were by 0.15 – 0.25 eV higher, again consistent with DFT calculations. DFT calculations predict positive values of ∆E(S1-T1) for all compounds i.e. in the range of 0.18 eV to 0.43 eV for 1, 3 and 4 and a significantly lower value for 2 (0.06 eV), indicating possible RISC process in this case. DFT calculations of ∆E(S1-T2) lead to negative and very small values for 2 - 4 implying possible involvement of higher lying triplets in the generation of singlet excitons. The investigated derivatives exhibited fluorescence in the orange-red spectral range (550 nm – 770 nm), strongly dependent on the solvent polarity. The highest PLQY value of 37% was measured for 1 in toluene. The PLQY values significantly improved upon deoxygenation of the studied solutions. Solid state samples also exhibited higher PLQY values as compared to those determined for DCM solutions. These findings were rationalized by partial suppression of the vibrationally induced emission quenching in the solid state due to the intermolecular interactions confinement.
通过 DFT 计算,设计并合成了四种由 9,9 二甲基-9,10-二氢吖啶供体与苯并噻二唑受体以不同方式连接组成的供体-受体-供体化合物,即 4,7-双(4-(9,9-二甲基-9,10-二氢吖啶)苯基)苯并[c][1,2,5]噻二唑 (1)、4,7-Bis(2,5-dimethyl-4-(9,9-dimethyl-9,10-dihydroacridine)phenyl)benzo[c][1,2,5]thiadiazole (2), 4,7-Bis(3,5-di(9,9-dimethyl-9,10-二氢吖啶)苯基)苯并[c][1,2,5]噻二唑 (3)、4-(3,5-二(9,9-二甲基-9,10-二氢吖啶)苯基)-7-(噻吩-2-基)苯并[c][1,2,5]噻二唑 (4)。正如理论预测的那样,所有研究化合物在还原和氧化模式下都具有电化学活性。它们经历了一个电子的准可逆还原。1 和 2 的氧化涉及两个电子过程,将它们转化为二阳离子,并同时发生二聚化。3 和 4 的氧化过程导致了它们的低聚(聚合)。电化学测定的 1 - 4 的电离电位 (IP) 相似,范围在 5.28 eV - 5.33 eV 之间,与 DFT 计算结果一致。实验测定的电子亲和力 (EA) 值差异较大,2(|EA| = 2.59 eV)明显低于 1、3 和 4,而 1、3 和 4 的|EA|值则高出 0.15 - 0.25 eV,这也与 DFT 计算结果一致。DFT 计算预测所有化合物的 ∆E(S1-T1)均为正值,即 1、3 和 4 的 ∆E(S1-T1)值在 0.18 至 0.43 eV 之间,而 2 的 ∆E(S1-T1)值明显较低 (0.06 eV),这表明在这种情况下可能存在 RISC 过程。对 ∆E(S1-T2)进行的 DFT 计算显示,2-4 的值为负值,而且非常小,这意味着高位三重子可能参与了单色激子的产生。所研究的衍生物在橙红色光谱范围(550 nm - 770 nm)内显示出荧光,这与溶剂的极性密切相关。1 在甲苯中的 PLQY 值最高,达到 37%。研究溶液脱氧后,PLQY 值明显提高。固态样品的 PLQY 值也高于二氯甲烷溶液的 PLQY 值。由于分子间相互作用的限制,振动诱导的发射淬灭在固态中受到部分抑制,因此这些发现是合理的。
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引用次数: 0
Isothermal and non-isothermal transport properties of diluted fullerene binary and ternary aromatic solvent mixtures. 稀释富勒烯二元和三元芳香族溶剂混合物的等温和非等温传输特性。
IF 2.9 3区 化学 Q3 CHEMISTRY, PHYSICAL Pub Date : 2024-07-11 DOI: 10.1039/d4cp01504e
A Errarte, D Sommermann, V Shevtsova, W Köhler, M M Bou-Ali

We present mass transport properties of C60 fullerene in five aromatic solvents, methylnaphthalene, toluene and three xylene isomers. Optical beam deflection and thermogravitational column techniques were used to determine molecular diffusion, thermodiffusion and Soret coefficients. All thermo-optical properties necessary to determine the abovementioned coefficients are also given at a mean working temperature of 298.15 K and an atmospheric pressure of 0.101 MPa. The magnitude of all transport properties is governed by the molecular weight ratio. In the particular case of the isomers, experiments revealed that movement under isothermal conditions (described by molecular diffusion) is dominated by density, while under non-isothermal conditions viscous forces affect the displacement (thermodiffusion depends on the dynamic viscosity). In the case of the Soret coefficients, as a combination of both, density is the dominant parameter and also the moment of inertia.

我们介绍了 C60 富勒烯在五种芳香族溶剂、甲基萘、甲苯和三种二甲苯异构体中的质量输运特性。我们采用光束偏转和热重烧柱技术来测定分子扩散、热扩散和索雷特系数。在平均工作温度为 298.15 K 和大气压力为 0.101 MPa 的条件下,还给出了确定上述系数所需的所有热光学特性。所有传输特性的大小都受分子量比的影响。在异构体的特殊情况下,实验表明,等温条件下的运动(由分子扩散描述)受密度的支配,而在非等温条件下,粘滞力会影响位移(热扩散取决于动态粘度)。就索雷特系数而言,作为两者的结合,密度是主要参数,惯性矩也是主要参数。
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引用次数: 0
Dynamic of non-covalent interactions during the P–O bond cleavage by ribonuclease A 核糖核酸酶 A 裂解 P-O 键过程中的非共价相互作用动态
IF 3.3 3区 化学 Q3 CHEMISTRY, PHYSICAL Pub Date : 2024-07-11 DOI: 10.1039/d4cp01888e
Mark V. Kaplanskiy, Maxim L. Kruglov, Aleksandr A. Vanin, Elena Yu. Tupikina
In this work, an atomistic-scale investigation of the phosphodiester P–O bond cleavage reaction by the enzyme ribonuclease A was carried out by computer simulation techniques. It is shown that during the reaction the network of non-covalent interactions in the active center of the ribonuclease changes significantly, while the role of these non-covalent interactions is different – coordination of the corresponding groups, electron density transfer, and ligand holding in the active center. It is shown that the process of proton transfer from Asp121 to His119 is the first stage of this reaction; at the same time, the hydrogen bond between the phosphate ligand and the imino group of Arg39 is broken, which, although it keeps the ligand in the active center, does not allow the ligand to orient itself more conveniently for subsequent proton transfers. Further, the key step of this reaction occurs – proton transfer with the participation of imidazole rings His12 and His119, in which the guiding role is played by several hydrogen bonds with the participation of Phe120, and the role of electron density carrier is played by the chalcogen bond between the oxygen of the phosphate ligand and the pyridine-like nitrogen of the imidazole ring His119, which was detected for the first time.
本研究利用计算机模拟技术对核糖核酸酶 A 的磷酸二酯 P-O 键裂解反应进行了原子尺度的研究。结果表明,在反应过程中,核糖核酸酶活性中心的非共价相互作用网络发生了显著变化,而这些非共价相互作用的作用各不相同--相应基团的配位、电子密度转移以及配体在活性中心的保持。研究表明,质子从 Asp121 转移到 His119 的过程是这一反应的第一阶段;与此同时,磷酸配体与 Arg39 的亚氨基之间的氢键断裂,这虽然能使配体保持在活性中心,但却不能使配体更方便地定向以进行后续的质子转移。此外,该反应的关键步骤是在咪唑环 His12 和 His119 的参与下进行质子转移,其中 Phe120 参与的几个氢键起到了引导作用,而首次检测到的磷酸配体的氧与咪唑环 His119 的吡啶状氮之间的缩醛键则起到了电子密度载体的作用。
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引用次数: 0
A High-Performance Flexible Humidity Sensor based on TiO2-MWCNTs Nanocomposite for Human Healthcare 基于 TiO2-MWCNTs 纳米复合材料的高性能柔性湿度传感器,用于人类医疗保健
IF 3.3 3区 化学 Q3 CHEMISTRY, PHYSICAL Pub Date : 2024-07-11 DOI: 10.1039/d4cp01148a
Ankit Kumar, Parvesh Kumari, Muthusamy Senthil Kumar, Gaurav Gupta, D. D. Shivagan, komal bapna
The present work shows the improved humidity sensing characteristics of TiO2 nanoparticles in the form of nanocomposite with multiwalled carbon nanotubes (MWCNTs) prepared by hydration-dehydration method. The structural and morphological characterizations of TiO2-MWCNTs confirm the nanocomposite formation without any other impurities and improved surface area. The TiO2 and nanocomposite were deposited on the IDEs coated flexible Poly-ethylene terephthalate (PET) substrate by drop casting method. The nanocomposite shows improved sensitivity (1246.2 MΩ/%RH), and ultrafast response/recovery time (2 s/1 s) with minimal hysteresis of 0.27 %RH. Further, the flexible nanocomposite sensor is tested for human healthcare applications including respiratory monitoring, apnea like situation, and skin moisture detection. The sensor can distinguish different breath patterns like normal, fast, deep and apnea like situations, significantly. Skin moisture detection can also be performed by the nanocomposite sensor in a non-invasive manner. Overall, this study represents an environmentally friendly, easy to fabricate, flexible TiO2-MWCNTs nanocomposite based improved humidity sensor for human healthcare and wearable devices.
本研究表明,通过水合-脱水法制备的与多壁碳纳米管(MWCNTs)形成纳米复合材料形式的 TiO2 纳米粒子具有更好的湿度传感特性。TiO2-MWCNTs 的结构和形态特征证实了纳米复合材料的形成不含任何其他杂质,且比表面积得到了改善。采用滴注法将 TiO2 和纳米复合材料沉积在 IDEs 涂层柔性聚对苯二甲酸乙二酯(PET)基底上。纳米复合材料显示出更高的灵敏度(1246.2 MΩ/%RH)、超快的响应/恢复时间(2 秒/1 秒)和最小的滞后(0.27%RH)。此外,柔性纳米复合材料传感器还进行了人体保健应用测试,包括呼吸监测、类似呼吸暂停的情况和皮肤湿度检测。该传感器能明显区分不同的呼吸模式,如正常、快速、深呼吸和类似呼吸暂停的情况。纳米复合材料传感器还能以非侵入式方式进行皮肤湿度检测。总之,这项研究代表了一种基于 TiO2-MWCNTs 纳米复合材料的环保、易制造、灵活的改进型湿度传感器,可用于人体保健和可穿戴设备。
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引用次数: 0
Theoretical investigation of the reaction mechanism of THP oxidative rearrangement catalysed by BBOX BBOX 催化 THP 氧化重排反应机理的理论研究
IF 3.3 3区 化学 Q3 CHEMISTRY, PHYSICAL Pub Date : 2024-07-11 DOI: 10.1039/d4cp01661k
Fanqi Meng, Lu Sun, YueYing Liu, Xiang Li, Hongwei Tan, Chang Yuan, Xichen Li
γ-butyrobetaine hydroxylase (BBOX) is a non-heme FeII/2OG dependent enzyme that is able to perform two different kinds of catalytic reactions on 3-(2,2,2-trimethylhydrazinium) propionate (THP) to produce distinct catalytic products. Although the structure of BBOX complexed with THP has been resolved, the details of its catalytic mechanism are still elusive. In this study, by employing molecular dynamics (MD) simulations and density functional theory (DFT) calculations, the mechanism of the THP oxidative rearrangement reactions catalysed by BBOX was investigated. Our calculations revealed how the enzyme undergoes a conformational conversion to initiate the catalytic reactions. In the first catalytic step, BBOX performs hydrogen abstraction from the substrate THP as a common non-heme iron enzyme. Due to the structure of the substrate stabilizes the radical species and polarizes the adjacent N-N bond, in the next step, THP takes the pathway for N-N bond homolysis but not regular hydroxyl rebounding. The cleaved ammonium radical could either react with the hydroxyl group on the iron centre of the enzyme or recombine with the other cleaved fragment of the substrate to generate the rearranged product. This study revealed the detailed catalytic mechanism of BBOX in which how the enzyme and the substrate regulated the hydroxyl rebound process to generate various products.
γ-丁基甜菜碱羟化酶(BBOX)是一种非血红素 FeII/2OG 依赖酶,能够对 3-(2,2,2-三甲基肼)丙酸盐(THP)进行两种不同的催化反应,产生不同的催化产物。虽然 BBOX 与 THP 复合物的结构已被解析,但其催化机理的细节仍然难以捉摸。本研究通过分子动力学(MD)模拟和密度泛函理论(DFT)计算,研究了 BBOX 催化 THP 氧化重排反应的机理。我们的计算揭示了酶是如何经历构象转换来启动催化反应的。在第一步催化反应中,BBOX 像普通的非血红素铁酶一样从底物 THP 中抽取氢。由于底物的结构能稳定自由基物种并极化相邻的 N-N 键,因此在下一步中,THP 会采取 N-N 键同解的途径,而不是常规的羟基反弹。裂解的铵自由基可以与酶铁中心上的羟基发生反应,或者与底物的其他裂解片段重新结合,生成重排产物。这项研究揭示了 BBOX 的详细催化机理,即酶和底物如何调节羟基反弹过程以生成各种产物。
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引用次数: 0
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Physical Chemistry Chemical Physics
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