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Preparation and application of sodium alginate-chitosan hydrogel polyelectrolyte complex adsorbent for treatment of oil spillage
IF 2.218
Chemical Data Collections Pub Date : 2024-12-01 DOI: 10.1016/j.cdc.2024.101174
Muhammad Baba Saje , Taofik Olatunde Uthman , Serdar Surgun
{"title":"Preparation and application of sodium alginate-chitosan hydrogel polyelectrolyte complex adsorbent for treatment of oil spillage","authors":"Muhammad Baba Saje ,&nbsp;Taofik Olatunde Uthman ,&nbsp;Serdar Surgun","doi":"10.1016/j.cdc.2024.101174","DOIUrl":"10.1016/j.cdc.2024.101174","url":null,"abstract":"<div><div>Crude oil extraction is often associated with spillage leading to environmental pollution. The present study investigates the application of sodium alginate chitosan hydrogel polyelectrolyte complex adsorbent in the treatment of crude oil-polluted water. Chitosan was mixed with sodium alginate in nine ratios (1:9 to 9:1), and examined based on pH and concentration of pollution, in relation to the proportion of hydrogel-polyelectrolyte adsorbent. The efficiency of the preparation was evaluated using batch adsorption isotherm. X-ray diffraction and scanning electron microscopy of the hydrogel were carried out to evaluate the impact of surface area on adsorption. The results obtained revealed that adsorption was significantly affected by pH, adsorbent ratio and crude oil concentration. Specifically, there was a decline in adsorption as pH increased. Higher ratio of chitosan to sodium alginate also resulted in less crude oil adsorption. Overall, the study revealed the adsorption potential of SACHPC adsorbent in remediating crude oil pollution.</div></div>","PeriodicalId":269,"journal":{"name":"Chemical Data Collections","volume":"54 ","pages":"Article 101174"},"PeriodicalIF":2.218,"publicationDate":"2024-12-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142757543","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
Corrosion prevention capability of 1,2,3–triazole derivative on mild steel in an acidic medium: Experimental and theoretical approach
IF 2.218
Chemical Data Collections Pub Date : 2024-12-01 DOI: 10.1016/j.cdc.2024.101172
N. Punitha , A. Parvathi Priya
{"title":"Corrosion prevention capability of 1,2,3–triazole derivative on mild steel in an acidic medium: Experimental and theoretical approach","authors":"N. Punitha ,&nbsp;A. Parvathi Priya","doi":"10.1016/j.cdc.2024.101172","DOIUrl":"10.1016/j.cdc.2024.101172","url":null,"abstract":"<div><div>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 (<sup>1</sup>H NMR and <sup>13</sup>C 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.</div></div>","PeriodicalId":269,"journal":{"name":"Chemical Data Collections","volume":"54 ","pages":"Article 101172"},"PeriodicalIF":2.218,"publicationDate":"2024-12-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142748085","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
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
Chemical Data Collections Pub Date : 2024-11-16 DOI: 10.1016/j.cdc.2024.101173
Joshua O. Atiba , Ojo S.I. Fayomi
{"title":"Corrosion resistance and inhibition behavior of AA6063 in acidic chloride medium: A study using amoxicillin and Griseofulvin","authors":"Joshua O. Atiba ,&nbsp;Ojo S.I. Fayomi","doi":"10.1016/j.cdc.2024.101173","DOIUrl":"10.1016/j.cdc.2024.101173","url":null,"abstract":"<div><div>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.</div></div>","PeriodicalId":269,"journal":{"name":"Chemical Data Collections","volume":"54 ","pages":"Article 101173"},"PeriodicalIF":2.218,"publicationDate":"2024-11-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142704006","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
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
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
{"title":"One-pot synthesis of multifunctional magnetic activated carbon from fallen saman leaves to activate persulfate for acid red 18 degradation","authors":"Hung Minh Nguyen ,&nbsp;Huy Quoc Do ,&nbsp;Hau Bui Doan Tran ,&nbsp;Huy Hoang Ngoc Nguyen ,&nbsp;Thy Tan Tam Nguyen ,&nbsp;Tuyet Thi Pham ,&nbsp;Tuyet-Mai Tran-Thuy ,&nbsp;Long Quang Nguyen ,&nbsp;Dung Van Nguyen","doi":"10.1016/j.cdc.2024.101170","DOIUrl":"10.1016/j.cdc.2024.101170","url":null,"abstract":"<div><div>Herein, magnetic activated carbon (MAC) was prepared via one-pot pyrolysis of FeCl<sub>3</sub>- and ZnCl<sub>2</sub>-loaded fallen saman leaves (FSLs). As a result, different metal-based nanoparticles (Fe(0), FeO, Fe<sub>3</sub>O<sub>4</sub>, and ZnO) were identified and evenly distributed within the activated carbon (AC) framework. MAC had a high S<sub>BET</sub> of 479 m<sup>2</sup>/g, a large V<sub>total</sub> of 0.30 cm<sup>3</sup>/g, and a M<sub>S</sub> 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 (SO<sub>4</sub><sup>•−</sup>) 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.</div></div>","PeriodicalId":269,"journal":{"name":"Chemical Data Collections","volume":"54 ","pages":"Article 101170"},"PeriodicalIF":2.218,"publicationDate":"2024-10-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142578547","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
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
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
{"title":"Stereo selective total synthesis of (3R),(5R)-5‑hydroxy-de-O-methyllasiodiplodin","authors":"Saikam Narendra ,&nbsp;Paul Douglas Sanasi ,&nbsp;Krishnakanth Reddy Leleti ,&nbsp;Kiran Kumar Murahari","doi":"10.1016/j.cdc.2024.101169","DOIUrl":"10.1016/j.cdc.2024.101169","url":null,"abstract":"<div><div>An efficient stereoselective total synthesis of <strong>(</strong>3<em>R</em>),(5<em>R</em>)-5‑hydroxy-de-<em>O</em>-methyllasiodiplodin has been accomplished starting from commercially available materials. The key steps involved in this synthesis are Grignard reaction, Yamaguchi esterification and RCM reaction.</div></div>","PeriodicalId":269,"journal":{"name":"Chemical Data Collections","volume":"54 ","pages":"Article 101169"},"PeriodicalIF":2.218,"publicationDate":"2024-10-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142704005","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
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
Chemical Data Collections Pub Date : 2024-10-26 DOI: 10.1016/j.cdc.2024.101168
Rajat Sinhmar, Vickramjeet Singh
{"title":"Interfacial properties, and micellization of surface-active ionic liquid in presence of polymeric solutions","authors":"Rajat Sinhmar,&nbsp;Vickramjeet Singh","doi":"10.1016/j.cdc.2024.101168","DOIUrl":"10.1016/j.cdc.2024.101168","url":null,"abstract":"<div><div>Interfacial properties of newly synthesized surface-active ionic liquid 1-tetradecyl-3-methylimidazolium bromide [C<sub>14</sub>mim]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 [C<sub>14</sub>mim]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°<sub>m,</sub> standard Gibb's free energy of micellization, ΔG°<sub>m</sub>, and standard entropy of micellization ΔS°<sub>m</sub>, 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<sub>cmc</sub>), surface excess concentration (Г<sub>max</sub>), surface pressure (π<sub>cmc</sub>), and minimum surface area per molecule (A<sub>min</sub>) have also been evaluated in water and the presence of polymers (PEG-200 and PVP).</div></div>","PeriodicalId":269,"journal":{"name":"Chemical Data Collections","volume":"54 ","pages":"Article 101168"},"PeriodicalIF":2.218,"publicationDate":"2024-10-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142560612","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
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
Chemical Data Collections Pub Date : 2024-10-22 DOI: 10.1016/j.cdc.2024.101167
Kadeer Md , Ravi Kumar Parangi , Ramesh Domala
{"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 ,&nbsp;Ravi Kumar Parangi ,&nbsp;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
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
{"title":"Chemical characterization, antioxidant activity and toxicity of sugars present in Annona cornifolia (Annonaceae) seeds","authors":"Luciana Alves Rodrigues dos Santos Lima ,&nbsp;Lucas Santos Azevedo ,&nbsp;Maria Amélia Diamantino Boaventura ,&nbsp;Lúcia Pinheiro Santos Pimenta","doi":"10.1016/j.cdc.2024.101166","DOIUrl":"10.1016/j.cdc.2024.101166","url":null,"abstract":"<div><div><em>Annona cornifolia</em>, popularly known as “araticum das caatingas” and “araticum mirim,” is native to the Brazilian <em>Cerrado</em> 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 <sup>1</sup>H and <sup>13</sup>C NMR and evaluate their antioxidant and <em>Artemia salina</em> 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 <em>β</em>-d-fructopyranose, <em>β</em>-d-fructofuranose, 1,2,3,4,6-<em>O</em>-acetyl-<em>α</em>-d-glucopyranose, 1,2,3,4,6-<em>O</em>-acetyl-<em>β</em>-d-glucopyranose, 1,2,3,4,6-<em>O</em>-acetyl-<em>α</em>-d-fructofuranose, and 1,2,3,4,6-<em>O</em>-acetyl-<em>β</em>-d-fructofuranose. The samples showed antioxidant potential in DPPH and FRAP assays. The mixture of acetylated sugars exhibited high toxicity on <em>A. salina</em> at all concentrations tested, with an LC<sub>50</sub> value of 0.311 µg/mL. This is the first report of the characterization of these sugars with these biological activities for this species.</div></div>","PeriodicalId":269,"journal":{"name":"Chemical Data Collections","volume":"54 ","pages":"Article 101166"},"PeriodicalIF":2.218,"publicationDate":"2024-10-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142531095","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
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
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
{"title":"A rapid, efficient microwave-assisted synthesis of novel bis-pyrazole analogues using non-toxic and cost-effective catalyst under green solvent medium","authors":"Komati Satish Kumar ,&nbsp;Alice Rinky Robert ,&nbsp;Adapaka Venkateswara Rao ,&nbsp;Santosh Kumar Thainana ,&nbsp;Singamsetty Harikrishna ,&nbsp;Suresh Maddila","doi":"10.1016/j.cdc.2024.101165","DOIUrl":"10.1016/j.cdc.2024.101165","url":null,"abstract":"<div><div>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.</div></div>","PeriodicalId":269,"journal":{"name":"Chemical Data Collections","volume":"54 ","pages":"Article 101165"},"PeriodicalIF":2.218,"publicationDate":"2024-09-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142326435","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
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
Chemical Data Collections Pub Date : 2024-09-23 DOI: 10.1016/j.cdc.2024.101164
Robert J. O'Reilly , Mannix P. Balanay
{"title":"Effect of substituents in governing the homolytic gas-phase P–H bond dissociation enthalpies of phosphine-type oxides (R1R2P(=O)H)","authors":"Robert J. O'Reilly ,&nbsp;Mannix P. Balanay","doi":"10.1016/j.cdc.2024.101164","DOIUrl":"10.1016/j.cdc.2024.101164","url":null,"abstract":"<div><div>This study reports the gas-phase homolytic P–H BDEs of a set of 30 phosphine-type oxides (<em>i.e.</em>, R<sup>1</sup>R<sup>2</sup>P(=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<sup>–1</sup>, with (H<sub>2</sub>B)<sub>2</sub>P(=O)H having the lowest BDE (249.3 kJ mol<sup>–1</sup>) and F<sub>2</sub>P(=O)H having the highest (406.5 kJ mol<sup>–1</sup>). 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<sup>–1</sup>) and MN12-L (MAD = 2.7 kJ mol<sup>–1</sup>).</div></div>","PeriodicalId":269,"journal":{"name":"Chemical Data Collections","volume":"54 ","pages":"Article 101164"},"PeriodicalIF":2.218,"publicationDate":"2024-09-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142418587","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
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