Structural Chemistry最新文献_第4页

Crystal structure, Hirshfeld surface analysis, and DFT theoretical studies of an azobenzene derivative from powder X-ray diffraction

IF 2.1 4区化学

Structural Chemistry Pub Date : 2024-10-08 DOI: 10.1007/s11224-024-02389-z

Paramita Chatterjee

{"title":"Crystal structure, Hirshfeld surface analysis, and DFT theoretical studies of an azobenzene derivative from powder X-ray diffraction","authors":"Paramita Chatterjee","doi":"10.1007/s11224-024-02389-z","DOIUrl":"10.1007/s11224-024-02389-z","url":null,"abstract":"<div>4-(phenylazo)benzoic acid is a photosensitive trans-azobenzene derivative. Powder data from X-ray diffraction was utilized to identify the crystal structure of 4-(phenylazo)benzoic acid by applying the direct space parallel tempering technique and Rietveld refinement. The coplanarity of the azobenzene molecule is affected by the substituting electron-withdrawing carboxyl group. Both intramolecular C − H····O and C − H····N and intermolecular O–H····O, C–H····π(arene), and π(arene)····π(arene) interactions result in the crystal stabilization of the azobenzene derivative. Intermolecular O–H····O interactions combined with C − H····π (arene) and π(arene)····π(arene) interactions form a 2D zigzag framework parallel to the (001) plane. The Hirshfeld surface, when plotted over the shape index, clearly shows the presence of π(arene)····π(arene) interactions in the compound. The FMO energy parameters are calculated from DFT computations of the compound. The time-dependent density functional theory method has been used to study the influence of electron-withdrawing para-substitution on the absorption spectrum of the azobenzene compound. Mulliken population analysis was also studied to correlate the molecular packing in the crystalline state with electronic properties. The UV spectrum of the azobenzene compound was recorded, compared with the theoretical UV spectrum, and studied to see how any solvent would influence the position of peak maxima in the experimental UV spectra. The effect of various substituents on intermolecular interactions and optoelectronic characteristics is also studied here using a few similar compounds retrieved from CSD.</div>","PeriodicalId":780,"journal":{"name":"Structural Chemistry","volume":"36 2","pages":"543 - 556"},"PeriodicalIF":2.1,"publicationDate":"2024-10-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143622160","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

DFT prediction of Dichlorvos β-cyclodextrin inclusion complex: energetic and non-covalent interaction insights

IF 2.1 4区化学

Structural Chemistry Pub Date : 2024-10-05 DOI: 10.1007/s11224-024-02383-5

Noura Naili, Amina Benaïssa, Faiza Chekkal, Mohamed Amine Zerizer, Bachir Zouchoune, Abdelaziz Bouhadiba, Nawel Redjem

{"title":"DFT prediction of Dichlorvos β-cyclodextrin inclusion complex: energetic and non-covalent interaction insights","authors":"Noura Naili, Amina Benaïssa, Faiza Chekkal, Mohamed Amine Zerizer, Bachir Zouchoune, Abdelaziz Bouhadiba, Nawel Redjem","doi":"10.1007/s11224-024-02383-5","DOIUrl":"10.1007/s11224-024-02383-5","url":null,"abstract":"<div>This study investigates the host–guest inclusion complexes involving Dichlorvos and β-cyclodextrin (β-CD) using density functional theory with dispersion correction (DFT-D). The computations utilized the ωB97XD functional with the split valence double zeta 6-31G(d,p) basis set. Our primary objective was to examine the molecular structure, interactions, thermodynamic features, inclusion process, and stabilization energies of Dichlorvos and β-CD inclusion complexes in both gaseous and aqueous phases. Our results indicate that the B orientation, where the chlorine atoms of Dichlorvos enter the β-CD cavity from its narrow side, is more energetically favorable compared to the A orientation, where the chlorine atoms enter from the broad side. Specifically, the complexation energy for orientation B is − 49.59 kcal/mol in water, compared to − 24.15 kcal/mol for orientation A. The interaction energy for orientation B is − 32.20 kcal/mol in water, whereas for orientation A, it is − 24.15 kcal/mol. Additionally, we provided a comprehensive characterization of hydrogen bonding within these inclusion complexes using non-covalent interaction (NCI-RDG) and independent gradient model (IGM) methods. Our findings highlight that dispersion forces play a crucial role in stabilizing these complexes, with significant contributions from electrostatic interactions. Furthermore, the energy decomposition analysis (EDA) was employed to dissect and analyze the various bonding contributions in these complexes. The results underscore the critical importance of dispersion forces in stabilizing the complexes, while also highlighting the substantial influence of electrostatic interactions.</div>","PeriodicalId":780,"journal":{"name":"Structural Chemistry","volume":"36 2","pages":"527 - 541"},"PeriodicalIF":2.1,"publicationDate":"2024-10-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143622108","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Synthesis, XRD structure, spectroscopy, hirshfeld surface analysis, and computational and in silico ADME studies of 13-(piperidinyl)parthenolid-9-one 13-(哌啶基)偏苯并烷-9-酮的合成、X射线衍射结构、光谱学、希尔施菲尔德表面分析以及计算和硅学 ADME 研究

IF 2.1 4区化学

Structural Chemistry Pub Date : 2024-10-01 DOI: 10.1007/s11224-024-02387-1

Fatima Outahar, Mohamed Moumou, El Mostapha Rakib, Mohamed Akssira, Mohamed Saadi, Lahcen El Ammari, Sofia Zazouli, El Mostafa Ketatni

{"title":"Synthesis, XRD structure, spectroscopy, hirshfeld surface analysis, and computational and in silico ADME studies of 13-(piperidinyl)parthenolid-9-one","authors":"Fatima Outahar, Mohamed Moumou, El Mostapha Rakib, Mohamed Akssira, Mohamed Saadi, Lahcen El Ammari, Sofia Zazouli, El Mostafa Ketatni","doi":"10.1007/s11224-024-02387-1","DOIUrl":"10.1007/s11224-024-02387-1","url":null,"abstract":"<div>In this work, 13-(piperidinyl)parthenolid-9-one has been synthesized, elucidated by 1H- and 13C-NMR spectral data, and confirmed by X-ray diffraction. In the crystal structure, the ten-membered ring displays an approximate chair-chair conformation, whereas the five-membered furan ring has an envelope conformation. The furan ring is linked to a 1-ethylpiperidine in which the piperidine cycle adopts a perfect chair conformation. The mean plane of the furane ring is nearly perpendicular to that of the piperidine cycle as indicated by the dihedral angle between them of 83.0 (3)°. Two hydrogen bonds connect the molecules and ensure crystal cohesion. The Hirshfeld surface analysis of the crystal structure indicates that the most important contributions are H⋯H and O⋯H/H⋯O interactions. The molecular geometry in the ground state was calculated by using the HF and DFT methods with 6-31G(d,p) and 6-311G(d,p) basis sets and compared with the experimental data. Besides, molecular electrostatic potential (MEP), Mulliken atomic charges and natural bond charges were computationally determined with the same basis sets. The thermodynamic properties have been obtained from the theoretical vibrations. Finally, computational ADME studies of the title compound were performed and found to have good oral bioavailability.</div>","PeriodicalId":780,"journal":{"name":"Structural Chemistry","volume":"36 2","pages":"513 - 525"},"PeriodicalIF":2.1,"publicationDate":"2024-10-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143621820","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

A comparative DFT study of drug delivery system based on Pt-doped and Au-modified MoS2 nanosheets for β-lapachone drug

IF 2.1 4区化学

Structural Chemistry Pub Date : 2024-09-30 DOI: 10.1007/s11224-024-02386-2

Farag M. A. Altalbawy, Kamil K. Atiyah Altameemi, Suhas Ballal, Mekha Monsi, Chakshu Walia, G. V. Siva Prasad, Mustafa Jassim Al-saray, Salima B. Alsaadi, Zuhair I. Al-Mashhadani, Ahmed Mohsin Alsayah

{"title":"A comparative DFT study of drug delivery system based on Pt-doped and Au-modified MoS2 nanosheets for β-lapachone drug","authors":"Farag M. A. Altalbawy, Kamil K. Atiyah Altameemi, Suhas Ballal, Mekha Monsi, Chakshu Walia, G. V. Siva Prasad, Mustafa Jassim Al-saray, Salima B. Alsaadi, Zuhair I. Al-Mashhadani, Ahmed Mohsin Alsayah","doi":"10.1007/s11224-024-02386-2","DOIUrl":"10.1007/s11224-024-02386-2","url":null,"abstract":"<div>This study analyzed the interaction of β-lapachone (C15H14O3) drug onto the pristine, Pt-doped, and Au-modified MoS2 nanosheets using density functional theory (DFT). Pristine MoS2 was found not to be strongly connected to the β-lapachone molecule and thus was not conductive to propose promising drug sensing system. The thermodynamic stability of both Pt-doped and Au-modified MoS2 nanosheets was described using the calculated negative formation energies. On the other hand, Pt-doped and Au-modified MoS2 exhibited higher binding energy and strength towards β-lapachone drugs. Pt-doped MoS2 showed stronger interaction with β-lapachone drugs than Au-modified MoS2 thanks to stronger orbital interactions and adsorption capacity. Both Pt-doped and Au-modified MoS2 systems exposed semiconductor character based on band structure analysis. The charge density difference diagrams show the great accumulation of charge densities on the adsorbed β-lapachone drug. Due to the better conductivity, the drug carrier ability of the Au-modified and Pt-doped MoS2 substrates are improved over the intrinsic MoS2. The significant overlaps in the PDOS plots of Pt and O atoms indicate sufficient hybridization between them to form chemical bonds. The addition of noble metals such as Au and Pt may suggest a promising MoS2-based biosensor towards adsorption and detection of β-lapachone drugs for the design of effective drug delivery systems.</div>","PeriodicalId":780,"journal":{"name":"Structural Chemistry","volume":"36 2","pages":"501 - 512"},"PeriodicalIF":2.1,"publicationDate":"2024-09-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143622255","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Conformational features and aromaticity of [18] to [38] 1,2,4,5-cyclophanes

IF 2.1 4区化学

Structural Chemistry Pub Date : 2024-09-28 DOI: 10.1007/s11224-024-02385-3

Mahsa Afshari, Hossein Fallah-Bagher-Shaidaei, Mohammad Nikpassand

{"title":"Conformational features and aromaticity of [18] to [38] 1,2,4,5-cyclophanes","authors":"Mahsa Afshari, Hossein Fallah-Bagher-Shaidaei, Mohammad Nikpassand","doi":"10.1007/s11224-024-02385-3","DOIUrl":"10.1007/s11224-024-02385-3","url":null,"abstract":"<div>This study presents a comprehensive investigation of the conformational properties and aromaticity of thirty-one conformers of [18] to [38] cyclophanes. The smallest member, [18] cyclophane, adopts a rigid basket-like structure with D4h symmetry, exhibiting pronounced distortions in its benzene rings (43º) compared to the structurally related [8] collarene (4.7º). As the bridges become larger (n = 2, 3) in [28] and [38] cyclophanes, the number of possible conformers increases to 10 and 20, with energy differences between the most stable and least stable conformers being 23.4 and 10.3 kcal/mol, respectively. All conformers were initially optimized at the B3LYP/6–311 + G** level of density functional theory (DFT) and their properties were subsequently calculated at the same level. The properties of these molecules were evaluated from three perspectives: magnetic, geometric, and energetic. For this purpose, various indices such as nucleus-independent chemical shift (NICS), HOMO–LUMO gap, magnetic susceptibility (χ), harmonic oscillator model for aromaticity (HOMA), and relative energy were employed. Additionally, NICS scans were carried out to elucidate ring current distribution and inter-ring interactions. Based on the obtained results, a Ball-and-Cycle model is proposed to rationalize the structural, property, and stability trends within these series of three-dimensional supramolecular systems.</div>","PeriodicalId":780,"journal":{"name":"Structural Chemistry","volume":"36 2","pages":"483 - 500"},"PeriodicalIF":2.1,"publicationDate":"2024-09-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143622136","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Synthesis, characterization, hirshfeld surface analysis, and chromotropic behavior of a novel copper(II) complex with amide-pyridyl ligand: solvato-, halo-, and thermochromism and azide ion sensing

IF 2.1 4区化学

Structural Chemistry Pub Date : 2024-09-27 DOI: 10.1007/s11224-024-02384-4

Seyed Reza Barzegar Kiadehi, Hamid Golchoubian

{"title":"Synthesis, characterization, hirshfeld surface analysis, and chromotropic behavior of a novel copper(II) complex with amide-pyridyl ligand: solvato-, halo-, and thermochromism and azide ion sensing","authors":"Seyed Reza Barzegar Kiadehi, Hamid Golchoubian","doi":"10.1007/s11224-024-02384-4","DOIUrl":"10.1007/s11224-024-02384-4","url":null,"abstract":"<div>This work describes the synthesis and characterization of a new copper(II) complex, [CuL(NO3)]NO3, obtained from the reaction of 3,3′-((pyridin-2-ylmethyl)azanediyl)dipropanamide (L) with Cu(NO3)2•3H2O in methanol. The ligand (L) acts as an N2O2 donor set. Various techniques, including FT-IR, UV–Vis spectroscopy, conductivity measurements, and elemental analysis, confirmed the formation of the complex. The geometrical property of this compound was determined using X-ray crystallography, which revealed a mononuclear, six-coordinate Cu(II) center with a bidentate nitrate ligand occupying the remaining coordination sites. The intermolecular interactions were studied through Hirshfeld surface analysis. The complex exhibits good solubility in water and polar organic solvents. Interestingly, it displays solvatochromism (color change based on solvent) and thermochromism (color change based on temperature) in DMSO, attributed to structural changes and reversible interactions with solvent molecules. The complex demonstrates pH-dependent color changes in an aqueous solution, acting as a potential off–on-off absorption switch. This behavior probably arises from the deprotonation of the hemilabile amide groups and switching between Cu–O(amide) and Cu-NH(amide) coordination modes. Furthermore, the complex exhibits exceptional selectivity towards the N3− anion, showing a distinct color change in its presence. This makes it a promising “naked-eye” indicator for N3− detection.</div>","PeriodicalId":780,"journal":{"name":"Structural Chemistry","volume":"36 2","pages":"469 - 482"},"PeriodicalIF":2.1,"publicationDate":"2024-09-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143622150","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

First-principles study of the structural, electronic, optical, and thermoelectric properties of tetragonal K2PdX4 (X = Cl, Br) compounds for energy harvesting

IF 2.1 4区化学

Structural Chemistry Pub Date : 2024-09-23 DOI: 10.1007/s11224-024-02381-7

H. Kerrai, A. Zaim, M. Kerouad

{"title":"First-principles study of the structural, electronic, optical, and thermoelectric properties of tetragonal K2PdX4 (X = Cl, Br) compounds for energy harvesting","authors":"H. Kerrai, A. Zaim, M. Kerouad","doi":"10.1007/s11224-024-02381-7","DOIUrl":"10.1007/s11224-024-02381-7","url":null,"abstract":"<div>In this study, a comprehensive analysis of the structural, electronic, optical, and thermoelectric properties of tetragonal K2PdX4 (X = Cl, Br) compounds has been conducted using a first-principle approach. The tolerance factors (0.96 for Cl and 0.97 for Br) indicate structural stability, while the formation energies ((-)1.76 eV for Cl and (-)1.77 eV for Br) and the phonon dispersion results confirm their thermodynamic stability. The band gaps (1.87 eV for K2PdCl4 and 2.08 eV for K2PdBr4) computed from the band structures illustrate the potential utility of these compounds in various applications. The broad absorption band and minimal dispersion are calculated from the optical parameters. Moreover, the transport characteristics are analyzed in terms of electrical conductivity, thermal conductivity, Seebeck coefficient, and figure of merit. These results highlight the adaptability of these materials, indicating their potential for diverse applications, including thermoelectric and optoelectronic devices.</div>","PeriodicalId":780,"journal":{"name":"Structural Chemistry","volume":"36 2","pages":"433 - 443"},"PeriodicalIF":2.1,"publicationDate":"2024-09-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143622021","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Structural chemistry of organically templated transition metal phosphite chlorides, [BH2][M(H2PO3)2Cl2] (B = diamine, M = Mn–Ni, Cd) as new analogs of “hydroselenite halides”

IF 2.1 4区化学

Structural Chemistry Pub Date : 2024-09-23 DOI: 10.1007/s11224-024-02375-5

Dmitri O. Charkin, Vadim E. Kireev, Dmitri N. Dmitriev, Alexander M. Banaru, Dina V. Deyneko, Sergey M. Aksenov

{"title":"Structural chemistry of organically templated transition metal phosphite chlorides, [BH2][M(H2PO3)2Cl2] (B = diamine, M = Mn–Ni, Cd) as new analogs of “hydroselenite halides”","authors":"Dmitri O. Charkin, Vadim E. Kireev, Dmitri N. Dmitriev, Alexander M. Banaru, Dina V. Deyneko, Sergey M. Aksenov","doi":"10.1007/s11224-024-02375-5","DOIUrl":"10.1007/s11224-024-02375-5","url":null,"abstract":"<div>Following the previously reported (enH2)[Co(H2PO3)2Cl2] (enH2 = ethylenediammonium cation), we successfully prepared its analogs with other divalent transition metal cations: Mn2+, Fe2+, Ni2+, and Cd2+. These compounds are isostructural to each other and the archetypic hydroselenites, (enH2)[M(HSeO3)2X2]. Despite evident similarities, some essential differences are observed between hydroselenites and hydrophosphites, both in chemistry and in structural details. Due to smaller size of H2PO3− relative to HSeO3−, only chloride phosphites could be prepared; the reducing capacity of H2PO3− permits preparation of FeII compound but not that of CuII. A single attempt to introduce piperazinediium cation instead of ethylenediammonium results in formation of (pipH2)[Co(H2PO3)2Cl2] with a structure different from (pipH2)[Cd(HSeO3)2Cl2]. Another serendipitous product is the 1-methylpiperazinediium derivative, (mpipH2)2[Co(H2PO3)2I3][H(H2PO3)2], which features a yet unique complex hydrogen-bonded network.</div>","PeriodicalId":780,"journal":{"name":"Structural Chemistry","volume":"36 2","pages":"445 - 456"},"PeriodicalIF":2.1,"publicationDate":"2024-09-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143622023","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Computational insights into the structural, electronic, and optoelectronic properties of Sr2MgXO6 (X = S, Se) double perovskites: promising candidates for photovoltaic and optoelectronic applications

IF 2.1 4区化学

Structural Chemistry Pub Date : 2024-09-23 DOI: 10.1007/s11224-024-02380-8

Sana Ullah, Muhammad Shafiullah, M. Musa Saad H.-E., Malak Azmat Ali

{"title":"Computational insights into the structural, electronic, and optoelectronic properties of Sr2MgXO6 (X = S, Se) double perovskites: promising candidates for photovoltaic and optoelectronic applications","authors":"Sana Ullah, Muhammad Shafiullah, M. Musa Saad H.-E., Malak Azmat Ali","doi":"10.1007/s11224-024-02380-8","DOIUrl":"10.1007/s11224-024-02380-8","url":null,"abstract":"<div>This research paper explores the structural stability, electronic properties, and optical properties of Sr2MgXO6 (X = S, Se) double perovskite oxides using density functional theory calculations. The positive phonon frequencies affirm the dynamical stability, whereas the negative values of formation energy confirm the thermodynamic stability. Moreover, the tolerance/octahedral factor of value 0.94/0.42 for Sr2MgSO6 and 0.91/0.44 for Sr2MgSeO6 verify their stability in cubic double perovskites structure. The analysis of mechanical properties and elastic constants highlights their anisotropic nature and decent mechanical stability. This study unveils that Sr2MgSO6 and Sr2MgSeO6 possess p-type semiconducting behavior with direct band gaps of approximately 1.01 eV and 1.29 eV, respectively. Notably, substituting S with Se leads to an increase in the band gap value. The maximum values of the absorption coefficient were calculated as 13.65 × 104 cm−1 for Sr2MgSO6 and 15.69 × 104 cm−1 for Sr2MgSeO6. The spectroscopic limited maximum efficiency was found to increase with the thickness. As direct band gap semiconductors with tunable electronic and optical properties, these materials are considered strong candidates for use in photovoltaic and optoelectronic applications.</div>","PeriodicalId":780,"journal":{"name":"Structural Chemistry","volume":"36 2","pages":"457 - 468"},"PeriodicalIF":2.1,"publicationDate":"2024-09-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143622022","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Theoretical study of novel antipyrine derivatives as promising corrosion inhibitors for mild steel in an acidic environment 新型抗吡啶衍生物作为酸性环境中低碳钢腐蚀抑制剂的理论研究

IF 2.1 4区化学

Structural Chemistry Pub Date : 2024-09-11 DOI: 10.1007/s11224-024-02368-4

Christopher Ikechukwu Ekeocha, Ikechukwu Nelson Uzochukwu, Ikenna Benedict Onyeachu, Ini-Ibehe Nabuk Etim, Emeka Emmanuel Oguzie

{"title":"Theoretical study of novel antipyrine derivatives as promising corrosion inhibitors for mild steel in an acidic environment","authors":"Christopher Ikechukwu Ekeocha, Ikechukwu Nelson Uzochukwu, Ikenna Benedict Onyeachu, Ini-Ibehe Nabuk Etim, Emeka Emmanuel Oguzie","doi":"10.1007/s11224-024-02368-4","DOIUrl":"10.1007/s11224-024-02368-4","url":null,"abstract":"<div>The research delved into studying the anti-corrosive capabilities of newly developed antipyrine derivatives for mild steel in an acidic environment through density functional theory (DFT) and molecular dynamic (MD) simulation. The results of DFT calculations indicated that the newly designed antipyrine molecules exhibited high EHOMO (− 4.788, − 4.908, and − 4.942) and low ELUMO (− 2.339, − 3.109, and − 3.101) and energy gap (2.449, 1.799, and 1.841) for compound A1, A2, and A3, respectively. This suggests their propensity to transfer and accept electrons during molecular interaction with the alloy surface, promoting adsorption and corrosion protection. The antipyrine molecules were also noted to contain numerous electron-rich sites around the heteroatoms, functional groups, and inherent aromatic rings within their structures which helps in facilitating molecular interaction with the metal, leading to the adsorption, and formation of a protective layer for effective corrosion protection. High AlogP values (3.74 to 5.00) strongly indicate the molecules' hydrophilic nature, coating ability, and propensity to disperse water molecules and chloride ions in the corrosive system. The MD simulations also revealed high energy of adsorption, which follows a decreasing trend of A2 (− 161.00 kcal⋅mol−1) > A1 (− 157.15 kcal⋅mol−1) > A3 (− 107.93 kcal⋅mol−1) indicating strong and spontaneous adsorption with a flat orientation on the Fe(110) surface. The radial distribution function (RDF) results further supported the chemosorption nature of the inhibitor molecule, and the formation of robust bonds with Fe(110) with all calculated RDF values falling below 3.5 Å. Inclusively, the investigated antipyrine compounds exhibited strong anti-corrosive properties, positioning them as promising corrosion inhibitors for mild steel deployed in acidic environments.</div>","PeriodicalId":780,"journal":{"name":"Structural Chemistry","volume":"36 1","pages":"363 - 379"},"PeriodicalIF":2.1,"publicationDate":"2024-09-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142215618","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0