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Corrosion prevention capability of 1,2,3–triazole derivative on mild steel in an acidic medium: Experimental and theoretical approach 1,2,3 -三唑衍生物在酸性介质中对低碳钢的防腐性能：实验与理论探讨

IF 2.218 Q2 Chemistry

Chemical Data Collections

Pub Date : 2024-12-01 DOI: 10.1016/j.cdc.2024.101172

N. Punitha , A. Parvathi Priya

The popularity of triazoles for metal corrosion inhibition has increased in recent years. These compounds form a protective film over the metal, which inhibits the interaction among the corrosive agent and metal. By blocking the sites where corrosion typically occurs, triazoles significantly extend the lifespan of metal structures. This makes them an effective and economical choice for various industrial applications. This study explores the ability of 4–nitro–1–octyl–5–phenyl–1H–1,2,3–triazole (NOPT) to inhibit corrosion. The structure of the investigated inhibitor was determined using Proton Nuclear Magnetic Resonance and Carbon–13 Nuclear Magnetic Resonance (¹H NMR and ¹³C NMR) spectroscopy, while its purity was confirmed using Thin Layer Chromatography (TLC). The anticorrosive properties of NOPT on mild steel (MS) samples immersed in 1.0 M HCl were investigated by electrochemical and chemical methods. The inhibitory performance of NOPT was evaluated using scanning electron microscopy (SEM), energy dispersive X–ray spectrometer (EDS) and an atomic force microscope (AFM). The inhibitor reaches its maximum inhibition efficiency of 88.78 % at 150 ppm when the temperature is 302 K. NOPT was found to regulate both cathodic and anodic reactions, and the Langmuir model followed the adsorption isotherm. Based on thermodynamic parameter values, it is suggested that triazoles molecules are physically adsorbed on MS surfaces. Density functional theory (DFT) of NOPT in gas and water phases aligns well with experimental findings. SEM and AFM images indicate that the MS sample immersed in an acidic solution with studied triazole derivative has a smoother surface compared to the acidic solution without the inhibitor. EDS findings confirmed the existence of NOPT molecules on the metal surface.

近年来，三唑类化合物在金属缓蚀方面的应用越来越广泛。这些化合物在金属表面形成一层保护膜，抑制了腐蚀剂和金属之间的相互作用。通过阻断通常发生腐蚀的部位，三唑显著延长了金属结构的使用寿命。这使得它们成为各种工业应用的有效和经济的选择。本研究探讨了4 -硝基- 1 -辛基- 5 -苯基- 1h - 1,2,3 -三唑（NOPT）的抗腐蚀能力。采用质子核磁共振和碳- 13核磁共振（1H NMR和13C NMR）谱分析了抑制剂的结构，并用薄层色谱（TLC）确定了抑制剂的纯度。采用电化学和化学方法研究了NOPT对低碳钢（MS）试样在1.0 M HCl溶液中的防腐性能。采用扫描电镜（SEM）、能谱仪（EDS）和原子力显微镜（AFM）对NOPT的抑菌性能进行了评价。当温度为302 K时，在150 ppm时，缓蚀剂的缓蚀效率最高，为88.78%。发现NOPT对阴极和阳极反应均有调节作用，Langmuir模型符合吸附等温线。热力学参数值表明，三唑类分子在质谱表面发生了物理吸附。气相和水相NOPT的密度泛函理论（DFT）与实验结果吻合良好。SEM和AFM图像表明，与不含抑制剂的酸性溶液相比，含有三唑衍生物的酸性溶液中的质谱样品表面更光滑。能谱分析结果证实了金属表面NOPT分子的存在。

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引用次数: 0

Fe3O4@SiO2@β-CD/Ce (IV) as a nano magnetic hybrid organic-inorganic catalyst Fe3O4@SiO2@β-CD/Ce （IV）作为纳米磁性杂化有机-无机催化剂

IF 2.218 Q2 Chemistry

Chemical Data Collections

Pub Date : 2024-12-01 DOI: 10.1016/j.cdc.2024.101175

Azam Meydani, Mohammad Ali Amrollahi, Zahra Zaghaghi

In this research, Fe₃O₄@SiO₂@β-CD/Ce (IV) was prepared as a novel, stable and high surface area composite. The prepared composite has magnetic properties and is non-toxic. A variety of advanced techniques such as EDS, XRD, FT-IR, VSM, and FE-SEM were utilized to characterize its structure. The prepared composite was applied as a catalyst for the synthesis of 2-(4-nitrophenyl)-2,3-dihydroquinazolin-4(1H)-one, 2-(4-nitrophenyl) benzo[d]thiazole and 2-(4-chlorophenyl)-2,3-dihydro-1H-perimidine. Cheapness, avoidance of toxic solvents, high catalytic activity, environmental friendliness, easy recovery and the ability to be reused four times are the main advantages of this composite.

本研究制备了Fe3O4@SiO2@β-CD/Ce （IV）作为一种新型、稳定、高比表面积的复合材料。所制备的复合材料具有磁性且无毒。利用EDS、XRD、FT-IR、VSM、FE-SEM等先进技术对其结构进行了表征。将所制备的复合物用作催化剂，合成了2-（4-硝基苯基）-2,3-二氢喹唑啉-4(1H)- 1,2 -（4-硝基苯基）苯并[d]噻唑和2-（4-氯苯基）-2,3-二氢-1H-嘧啶。价格便宜、不使用有毒溶剂、催化活性高、环境友好、易于回收和可重复使用四次是该复合材料的主要优点。

引用次数: 0

Corrosion resistance and inhibition behavior of AA6063 in acidic chloride medium: A study using amoxicillin and Griseofulvin AA6063 在酸性氯化物介质中的抗腐蚀性和抑制行为：使用阿莫西林和格列齐特的研究

IF 2.218 Q2 Chemistry

Chemical Data Collections

Pub Date : 2024-11-16 DOI: 10.1016/j.cdc.2024.101173

Joshua O. Atiba , Ojo S.I. Fayomi

This study assesses the ability of Griseofulvin and Amoxicillin, two expired medicinal medications, to suppress corrosion on AA6063 aluminium alloy in a 1 M HCl environment. Aluminium alloys, such as AA6063, are prone to corrosion, especially when exposed to acidic environments and chloride ions. The electrochemical behaviour of AA6063 was evaluated at different temperatures (30 °C, 40 °C, 50 °C, and 60 °C) and concentrations (0.2 g, 0.4 g, and 0.6 g for Amoxicillin; 0.2 ml, 0.4 ml, and 0.6 ml for Griseofulvin) using potentiodynamic polarisation. The inhibitory mechanism was investigated using adsorption isotherms. The results show that both drugs successfully slow down the rate of corrosion, with griseofulvin working better at lower dosages. At higher temperatures, however, the efficacy of inhibition reduced, indicating a physisorption mechanism.

本研究评估了 Griseofulvin 和 Amoxicillin（两种过期药物）在 1 M HCl 环境中抑制 AA6063 铝合金腐蚀的能力。AA6063 等铝合金容易腐蚀，尤其是在暴露于酸性环境和氯离子时。在不同温度（30 °C、40 °C、50 °C、60 °C）和浓度（阿莫西林 0.2 克、0.4 克、0.6 克；鬼臼毒素 0.2 毫升、0.4 毫升、0.6 毫升）下，使用电位极化对 AA6063 的电化学行为进行了评估。利用吸附等温线研究了抑制机制。结果表明，这两种药物都能成功地减缓腐蚀速度，其中 Griseofulvin 在低剂量时效果更好。然而，在较高温度下，抑制效果降低，这表明存在物理吸附机制。

引用次数: 0

One-pot synthesis of multifunctional magnetic activated carbon from fallen saman leaves to activate persulfate for acid red 18 degradation 利用落叶合成多功能磁性活性炭，以活化过硫酸盐降解酸性红 18

IF 2.218 Q2 Chemistry

Chemical Data Collections

Pub Date : 2024-10-29 DOI: 10.1016/j.cdc.2024.101170

Hung Minh Nguyen , Huy Quoc Do , Hau Bui Doan Tran , Huy Hoang Ngoc Nguyen , Thy Tan Tam Nguyen , Tuyet Thi Pham , Tuyet-Mai Tran-Thuy , Long Quang Nguyen , Dung Van Nguyen

Herein, magnetic activated carbon (MAC) was prepared via one-pot pyrolysis of FeCl₃- and ZnCl₂-loaded fallen saman leaves (FSLs). As a result, different metal-based nanoparticles (Fe(0), FeO, Fe₃O₄, and ZnO) were identified and evenly distributed within the activated carbon (AC) framework. MAC had a high S_BET of 479 m²/g, a large V_total of 0.30 cm³/g, and a M_S of 3.71 emu/g for magnetic separation. For application, 0.100 g/L MAC activated 2.00 mM persulfate (PS) at initial pH 3.0 to rapidly eliminate 96.5 ± 0.4 % of 50 ppm acid red 18 (AR18) within 60 min. Furthermore, quenching experiments indicated that the MAC+PS system might produce both reactive sulfate (SO₄^•−) and hydroxyl (•OH) radicals during AR18 treatment. Summarily, the findings highlighted the potential of multifunctional FSL-derived MAC due to its magnetic separability and effective PS activation ability towards AR18 degradation.

在这里，磁性活性炭（MAC）是通过一锅热解含FeCl3和ZnCl2的落叶松（FSLs）制备的。结果发现了不同的金属基纳米颗粒（Fe(0)、FeO、Fe3O4 和 ZnO），并均匀地分布在活性炭（AC）框架中。MAC 的 SBET 高达 479 m2/g，Vtotal 大至 0.30 cm3/g，磁分离 MS 为 3.71 emu/g。在应用中，0.100 g/L MAC 可激活初始 pH 值为 3.0 的 2.00 mM 过硫酸盐（PS），在 60 分钟内快速消除 96.5 ± 0.4 % 的 50 ppm 酸性红 18（AR18）。此外，淬灭实验表明，在处理 AR18 的过程中，MAC+PS 系统可能会产生活性硫酸根 (SO4--) 和羟基 (-OH) 自由基。总之，这些研究结果凸显了多功能 FSL 衍生 MAC 的潜力，因为它具有磁性分离性和有效的 PS 激活能力，可用于降解 AR18。

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引用次数: 0

Stereo selective total synthesis of (3R),(5R)-5‑hydroxy-de-O-methyllasiodiplodin (3R),(5R)-5-羟基-脱-O-甲基壳斗素的立体选择性全合成

IF 2.218 Q2 Chemistry

Chemical Data Collections

Pub Date : 2024-10-28 DOI: 10.1016/j.cdc.2024.101169

Saikam Narendra , Paul Douglas Sanasi , Krishnakanth Reddy Leleti , Kiran Kumar Murahari

An efficient stereoselective total synthesis of (3R),(5R)-5‑hydroxy-de-O-methyllasiodiplodin has been accomplished starting from commercially available materials. The key steps involved in this synthesis are Grignard reaction, Yamaguchi esterification and RCM reaction.

从市场上可买到的材料开始，我们完成了 (3R)、(5R)-5-羟基-脱-O-甲基壳斗素的高效立体选择性全合成。该合成的关键步骤包括格氏反应、山口酯化和 RCM 反应。

引用次数: 0

Interfacial properties, and micellization of surface-active ionic liquid in presence of polymeric solutions 表面活性离子液体在聚合物溶液存在下的界面特性和胶束化

IF 2.218 Q2 Chemistry

Chemical Data Collections

Pub Date : 2024-10-26 DOI: 10.1016/j.cdc.2024.101168

Rajat Sinhmar, Vickramjeet Singh

Interfacial properties of newly synthesized surface-active ionic liquid 1-tetradecyl-3-methylimidazolium bromide [C₁₄mim]Br were studied in aqueous solutions of non-ionic polymeric co-solute polyvinylpyrrolidone (PVP) and polyethylene glycol (PEG-200). The interfacial and micellization properties of [C₁₄mim]Br were determined considering various concentrations of PVP and PEG. The critical micelle concentration (CMC) was evaluated using conductivity, contact angle, and surface tension measurements. Thermodynamic properties such as standard enthalpy of micellization, ΔH°_m, standard Gibb's free energy of micellization, ΔG°_m, and standard entropy of micellization ΔS°_m, calculated from micellization and degree of counterion binding (α) values. As the concentration of PEG-200 polymer increased from 1 wt% to 2 wt%, the CMC of SAIL decreased, but CMC increased with temperatures. However, in the case of PVP polymer, the CMC values increased with PVP concentration and temperature. This observation illustrates how the electrostatic and hydrophobic interactions of SAIL with polymers (PEG-200 and PVP) influence SAIL micellization. From the surface tension measurements, CMC, surface tension at CMC (γ_cmc), surface excess concentration (Г_max), surface pressure (π_cmc), and minimum surface area per molecule (A_min) have also been evaluated in water and the presence of polymers (PEG-200 and PVP).

研究了新合成的表面活性离子液体 1-十四烷基-3-甲基溴化咪唑鎓[C14mim]Br 在非离子聚合物共溶物聚乙烯吡咯烷酮（PVP）和聚乙二醇（PEG-200）水溶液中的界面特性。考虑到 PVP 和 PEG 的不同浓度，测定了 [C14mim]Br 的界面和胶束化特性。使用电导率、接触角和表面张力测量法评估了临界胶束浓度（CMC）。热力学性质，如胶束化标准焓 ΔH°m、胶束化标准吉布斯自由能 ΔG°m、胶束化标准熵 ΔS°m，由胶束化值和反离子结合度 (α)计算得出。随着 PEG-200 聚合物浓度从 1 wt% 增加到 2 wt%，SAIL 的 CMC 下降，但 CMC 随温度升高而增加。然而，对于 PVP 聚合物，CMC 值随着 PVP 浓度和温度的升高而升高。这一观察结果说明了 SAIL 与聚合物（PEG-200 和 PVP）之间的静电和疏水相互作用如何影响 SAIL 的胶束化。根据表面张力测量结果，还评估了在水中和聚合物（PEG-200 和 PVP）存在时的 CMC、CMC 时的表面张力 (γcmc)、表面过剩浓度 (Гmax)、表面压力 (πcmc) 和每个分子的最小表面积 (Amin)。

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引用次数: 0

Design, synthesis, characterization, invitro anticancer evaluation, computational studies, and in silico ADME assessment of New N-(5-o-tolyl-1,3,4-oxadiazol-2-yl) alkanamides 新型 N-(5-邻甲苯基-1,3,4-恶二唑-2-基)烷酰胺的设计、合成、表征、体外抗癌评价、计算研究和硅学 ADME 评估

IF 2.218 Q2 Chemistry

Chemical Data Collections

Pub Date : 2024-10-22 DOI: 10.1016/j.cdc.2024.101167

Kadeer Md , Ravi Kumar Parangi , Ramesh Domala

The present article focuses on the synthesis, docking, and anticancer efficacy of a new class of N-(5-o-tolyl-1,3,4-oxadiazol-2-yl) alkanamides (3a–j). ¹HNMR, ¹³CNMR, Mass and Infrared spectral data established structures of all the analogues. We employed the MTT assay to estimate the potential anticancer efficacy of all the prepared analogues on MCF-7 cell lines. Among the derivatives tested, N-(5-o-tolyl-1,3,4-oxadiazol-2-yl)octanamide (3g) and N-(5-o-tolyl-1,3,4-oxadiazol-2-yl)dodecanamide (3j) exhibited remarkable anticancer activity; cisplatin is used as a standard reference. The active position of the EGFR protein complex with erlotinib (PDB ID: 1M17) was utilized for molecular docking analysis of the titled analogues. Among all the synthesized compounds 3j (-7.89 kcal/mol), 3g (-7.72 kcal/mol) and 3h (-7.34 kcal/mol) showed good binding affinity. An insilico ADME evaluation was conducted to estimate the drug likeness of synthesized compounds.

本文主要研究了一类新的 N-(5-邻甲苯基-1,3,4-恶二唑-2-基)烷酰胺（3a-j）的合成、对接和抗癌功效。1HNMR、13CNMR、质谱和红外光谱数据确定了所有类似物的结构。我们采用 MTT 试验来评估所有制备的类似物对 MCF-7 细胞系的潜在抗癌功效。在所测试的衍生物中，N-(5-邻甲苯基-1,3,4-恶二唑-2-基)辛酰胺（3g）和 N-(5-邻甲苯基-1,3,4-恶二唑-2-基)十二酰胺（3j）表现出了显著的抗癌活性；顺铂被用作标准参照物。利用表皮生长因子受体蛋白与厄洛替尼复合物（PDB ID：1M17）的活性位置，对标题类似物进行了分子对接分析。在所有合成的化合物中，3j（-7.89 kcal/mol）、3g（-7.72 kcal/mol）和 3h（-7.34 kcal/mol）显示出良好的结合亲和力。为了估算合成化合物的药物相似性，对其进行了一项体内 ADME 评估。

{"title":"Design, synthesis, characterization, invitro anticancer evaluation, computational studies, and in silico ADME assessment of New N-(5-o-tolyl-1,3,4-oxadiazol-2-yl) alkanamides","authors":"Kadeer Md , Ravi Kumar Parangi , Ramesh Domala","doi":"10.1016/j.cdc.2024.101167","DOIUrl":"10.1016/j.cdc.2024.101167","url":null,"abstract":"<div><div>The present article focuses on the synthesis, docking, and anticancer efficacy of a new class of N-(5-o-tolyl-1,3,4-oxadiazol-2-yl) alkanamides (<strong>3a–j).</strong> <sup>1</sup>HNMR, <sup>13</sup>CNMR, Mass and Infrared spectral data established structures of all the analogues. We employed the MTT assay to estimate the potential anticancer efficacy of all the prepared analogues on MCF-7 cell lines. Among the derivatives tested, N-(5-o-tolyl-1,3,4-oxadiazol-2-yl)octanamide (<strong>3g</strong>) and N-(5-o-tolyl-1,3,4-oxadiazol-2-yl)dodecanamide (<strong>3j</strong>) exhibited remarkable anticancer activity; cisplatin is used as a standard reference. The active position of the EGFR protein complex with erlotinib (PDB ID: 1M17) was utilized for molecular docking analysis of the titled analogues. Among all the synthesized compounds <strong>3j</strong> (-7.89 kcal/mol), <strong>3g (</strong>-7.72 kcal/mol) and <strong>3h (</strong>-7.34 kcal/mol) showed good binding affinity. An insilico ADME evaluation was conducted to estimate the drug likeness of synthesized compounds.</div></div>","PeriodicalId":269,"journal":{"name":"Chemical Data Collections","volume":"54 ","pages":"Article 101167"},"PeriodicalIF":2.218,"publicationDate":"2024-10-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142554576","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}

引用次数: 0

Chemical characterization, antioxidant activity and toxicity of sugars present in Annona cornifolia (Annonaceae) seeds 玉米葵（Annona cornifolia）种子中糖的化学特性、抗氧化活性和毒性

IF 2.218 Q2 Chemistry

Chemical Data Collections

Pub Date : 2024-10-18 DOI: 10.1016/j.cdc.2024.101166

Luciana Alves Rodrigues dos Santos Lima , Lucas Santos Azevedo , Maria Amélia Diamantino Boaventura , Lúcia Pinheiro Santos Pimenta

Annona cornifolia, popularly known as “araticum das caatingas” and “araticum mirim,” is native to the Brazilian Cerrado and used to treat chronic ulcers. Seeds of this species were investigated by our group, yielding annonaceous acetogenins that displayed several biological activities, such as larvicidal, cytotoxic, and antioxidant properties. This work aimed to characterize two mixtures of sugars obtained from seeds using ¹H and ¹³C NMR and evaluate their antioxidant and Artemia salina larvicidal activities. The hydromethanolic fraction from the ethanolic extract after solvent partition was fractionated on a silica gel preparative plate and on a Sephadex LH-20 column, yielding a brown solid. Another part of this fraction was acetylated with pyridine and acetic anhydride, and the resultant material was fractionated on a silica gel column, yielding other solids. Two solids were characterized as mixtures of sugars, identified as β-d-fructopyranose, β-d-fructofuranose, 1,2,3,4,6-O-acetyl-α-d-glucopyranose, 1,2,3,4,6-O-acetyl-β-d-glucopyranose, 1,2,3,4,6-O-acetyl-α-d-fructofuranose, and 1,2,3,4,6-O-acetyl-β-d-fructofuranose. The samples showed antioxidant potential in DPPH and FRAP assays. The mixture of acetylated sugars exhibited high toxicity on A. salina at all concentrations tested, with an LC₅₀ value of 0.311 µg/mL. This is the first report of the characterization of these sugars with these biological activities for this species.

Annona cornifolia俗称 "araticum das caatingas "和 "araticum mirim"，原产于巴西Cerrado地区，可用于治疗慢性溃疡。我们的研究小组对这一物种的种子进行了研究，结果发现了具有多种生物活性（如杀幼虫剂、细胞毒性和抗氧化特性）的环酮类乙酰甙元。这项工作旨在利用 1H 和 13C NMR 分析从种子中获得的两种糖类混合物的特征，并评估它们的抗氧化性和杀幼虫剂活性。从乙醇提取物中提取的水甲醇馏分经溶剂分离后，在硅胶制备板和 Sephadex LH-20 色谱柱上进行分馏，得到棕色固体。该馏分的另一部分用吡啶和乙酸酐进行乙酰化，所得物质在硅胶柱上分馏，得到其他固体。其中两种固体被鉴定为糖类混合物，分别为β-d-吡喃果糖、β-d-呋喃果糖、1,2,3,4,6-O-乙酰基-α-d-吡喃葡萄糖、1,2,3,4,6-O-乙酰基-β-d-吡喃葡萄糖、1,2,3,4,6-O-乙酰基-α-d-呋喃果糖和 1,2,3,4,6-O-乙酰基-β-d-呋喃果糖。这些样品在 DPPH 和 FRAP 试验中显示出抗氧化潜力。在所有测试浓度下，乙酰化糖混合物对盐水蛙均表现出较高的毒性，半数致死浓度为 0.311 µg/mL。这是首次报道这些具有生物活性的糖类对该物种的特性。

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引用次数: 0

A rapid, efficient microwave-assisted synthesis of novel bis-pyrazole analogues using non-toxic and cost-effective catalyst under green solvent medium 在绿色溶剂介质下使用无毒、经济高效的催化剂快速、高效地微波辅助合成新型双吡唑类似物

IF 2.218 Q2 Chemistry

Chemical Data Collections

Pub Date : 2024-09-23 DOI: 10.1016/j.cdc.2024.101165

Komati Satish Kumar , Alice Rinky Robert , Adapaka Venkateswara Rao , Santosh Kumar Thainana , Singamsetty Harikrishna , Suresh Maddila

We provide a facile, effective, and environmentally benign synthesis procedure for bis-pyrazole analogues. This is a five-component reaction with sodium bicarbonate acting as a catalyst that involves the reaction between substituted benzaldehyde, ethyl-3-oxobutanoate, and phenylhydrazine, under microwave irradiation. Significant benefits of this technique include high yields (93–96 %), easy handling, simple workup, cost-effectiveness, clean reaction profile, green conditions, short reaction time (≤ 20 min), and no requirement for column chromatography for purification.

我们提供了一种简便、有效且对环境无害的双吡唑类似物合成方法。这是一个以碳酸氢钠为催化剂的五组分反应，涉及取代苯甲醛、3-氧代丁酸乙酯和苯肼在微波辐照下的反应。该技术的显著优点包括：产率高（93-96%）、易于处理、操作简单、成本效益高、反应曲线清洁、绿色环保、反应时间短（≤ 20 分钟）以及无需柱层析纯化。

引用次数: 0

Effect of substituents in governing the homolytic gas-phase P–H bond dissociation enthalpies of phosphine-type oxides (R1R2P(=O)H) 取代基在调节膦类氧化物 (R1R2P(=O)H) 的均相气相 P-H 键解离焓方面的影响

IF 2.218 Q2 Chemistry

Chemical Data Collections

Pub Date : 2024-09-23 DOI: 10.1016/j.cdc.2024.101164

Robert J. O'Reilly , Mannix P. Balanay

This study reports the gas-phase homolytic P–H BDEs of a set of 30 phosphine-type oxides (i.e., R¹R²P(=O)H) obtained using the W1w thermochemical protocol. We note that the P–H BDEs (at 298 K) of the species in this dataset differ by as much as 157.2 kJ mol^–1, with (H₂B)₂P(=O)H having the lowest BDE (249.3 kJ mol^–1) and F₂P(=O)H having the highest (406.5 kJ mol^–1). Furthermore, using the full set of 30 all-electron, non-relativistic, vibrationless bottom-of-the-well W1w P–H BDEs as reference values, we have identified several well-performing DFT methods that could be applied to the computation of the P–H BDEs of phosphine-type oxides. The best-performing DFTs (in conjunction with the A'VTZ basis set) were shown to be MN12-SX (MAD = 1.7 kJ mol^–1) and MN12-L (MAD = 2.7 kJ mol^–1).

本研究报告了利用 W1w 热化学协议获得的一组 30 种膦类氧化物（即 R1R2P(=O)H）的气相同解 P-H BDE。我们注意到，该数据集中各物种的 P-H BDE（298 K 时）相差高达 157.2 kJ mol-1，其中 (H2B)2P(=O)H 的 BDE 最低（249.3 kJ mol-1），F2P(=O)H 的 BDE 最高（406.5 kJ mol-1）。此外，利用全套 30 个全电子、非相对论、无振动井底 W1w P-H BDE 作为参考值，我们确定了几种性能良好的 DFT 方法，可用于计算膦类氧化物的 P-H BDE。结果表明，性能最好的 DFT 方法（结合 A'VTZ 基集）是 MN12-SX（MAD = 1.7 kJ mol-1）和 MN12-L（MAD = 2.7 kJ mol-1）。

引用次数: 0

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