Journal of the Iranian Chemical Society最新文献

{"title":"Influence of high-shear exfoliation and the stabilizer on the formation of exfoliated graphene nanosheets and its supercapacitive performances","authors":"Vignesh Murugadoss,&nbsp;Sushma N. Reddy,&nbsp;Ashok Kumar Subramania,&nbsp;Preethi Dhandapani,&nbsp;Saradh Prasad Rajendra,&nbsp;Mohamad S. AlSalhi,&nbsp;Subramania Angaiah","doi":"10.1007/s13738-025-03180-5","DOIUrl":"10.1007/s13738-025-03180-5","url":null,"abstract":"<div><p>Despite the extensive research on the preparation of graphene nanosheets, there is no suitable and optimized procedure for the large-scale production of 'defect-free' graphene monolayers. In addition, there is only a few works on the eco-friendly shear exfoliation of graphite using water as the solvent. However, no work has been reported on optimizing the critical parameters such as rotation speed and time duration (rpm) of shear homogenizer and concentration of stabilizer that determine the quality of graphene nanosheets. In this paper, an eco-friendly and scalable approach to prepare graphene nanosheets from natural graphite flakes using a high-speed shear homogenizer and sodium dodecyl sulfate (SDS) as an ionic stabilizer has been reported. As a result, the obtained efficiency of exfoliated graphene corresponding to the optimized condition is found to be 89%. Later, the exfoliated graphene is characterized by both physical characterization (i.e., Raman spectroscopy and FE-SEM) and electrochemical characterization. The electrochemical analysis reveals that the prepared graphene nanosheets exhibit a specific capacitance of 60.24 Fg⁻¹. This method is simple, inexpensive, environmentally friendly, and easy to scale up.</p></div>","PeriodicalId":676,"journal":{"name":"Journal of the Iranian Chemical Society","volume":"22 4","pages":"733 - 742"},"PeriodicalIF":2.2,"publicationDate":"2025-02-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143769688","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}

{"title":"A novel robust principal component analysis-multivariate adaptive regression splines approach for BOD, COD, and NH3-N determination in wastewater","authors":"Sanaa Rijab,&nbsp;Mohammadreza Khanmohammadi Khorrami,&nbsp;Mahsa Mohammadi","doi":"10.1007/s13738-024-03170-z","DOIUrl":"10.1007/s13738-024-03170-z","url":null,"abstract":"<div><p>One of the biggest environmental contaminants is wastewater, which can impede global sustainable development. Visible-near infrared spectroscopy can be used to enhance the management, efficiency, and wise use of water resources. However, noise information and the large dimensionality of spectral data frequently limit how accurate spectral models are for water quality metrics. The rPCA-MARS model will use visible-near infrared spectral data as a novel analytical technique for estimating the contents of biological oxygen demand, chemical oxygen demand, and NH₃-N in WW. The MARS model will be built once the spectral data have been subjected to the rPCA algorithm to get principal component scores. The MARS model utilizes six PC scores as its input variables. The piecewise-linear and cubic MARS model will be used to build a mathematical correlation between the COD, BOD, and NH₃-N content for each component (Y) and the data matrix (X). The rPCA-MARS model is calibrated using a set of 42 samples. An independent test set of 16 samples is then used to evaluate its performance. We will employ the duplex algorithm to select calibration and prediction sets from the data matrix. Prior to running the rPCA-MARS model on the spectral data, we will employ moving average smoothing and SNV transformation for data processing. Coefficient of determination (R²), adjusted R-squared (R²_adj), R² estimated by generalized cross-validation (R²GCV), and mean square error (MSE) were used to assess the effectiveness of the rPCA-MARS model. Both piecewise-linear and piecewise-cubic rPCA-MARS models demonstrated excellent performance for BOD, COD, and NH₃-N determination on the calibration and test sets. High R² values (&gt; 0.93) in both datasets indicate a strong correlation between predicted and observed values. Additionally, the high adjusted R² (0.93) suggests that the model effectively avoids overfitting. Furthermore, the relatively high R²GCV (0.90) confirms both the model’s accuracy and generalizability.</p></div>","PeriodicalId":676,"journal":{"name":"Journal of the Iranian Chemical Society","volume":"22 3","pages":"575 - 587"},"PeriodicalIF":2.2,"publicationDate":"2025-02-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143581112","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}

{"title":"Synthesis, biological activity and molecular docking study of some new compounds incorporating oxygen-, nitrogen-, and sulfur- heterocycles","authors":"Abdel Haleem M. Hussein,&nbsp;Abu-Bakr A. El-Adasy,&nbsp;Ahmed M. El-Saghier,&nbsp;Aboubakr H. Abdelmonsef,&nbsp;M. Olish","doi":"10.1007/s13738-025-03181-4","DOIUrl":"10.1007/s13738-025-03181-4","url":null,"abstract":"<div><p>In the present study, a new series of oxygen-, nitrogen-, and sulfur- heterocycles linked to benzyl moiety was designed and synthesized. So, condensation of 3-oxobutanamide <b>1</b> with malononitrile and ethyl cyanoacetate afforded the pyridinone derivative <b>4a &amp; 4b</b>. Reaction of <b>1</b> with malononitrile and sulfur element yielded thiophene derivative <b>8</b> and with arylidines <b>9a &amp; 9b, 15</b> yielded the proposed structures <b>11a &amp; 11b</b> and <b>18</b>. Further, condensation of <b>1</b> with <i>p</i>-aminophenol and/or hydrazine hydrate gave <b>22</b> and <b>23</b>, respectively. Also, treatment of <b>1</b> with 2-amino triazole furnished triazole pyrimidinone <b>27</b>. Diazotization and coupling of <b>1</b> with prepared azo compound <b>29</b> afforded the fused pyrazolone derivative <b>31</b>. Finally, reaction of <b>1</b> with chalcone furnished the pyridinone derivative <b>36</b>. The elucidation of structures of all synthesized compounds was confirmed by means of different spectroscopic techniques (IR, ¹H-, ¹³C-NMR, and MS). In addition, the synthesized compounds were screened for their in vitro antibacterial activities against Gram-positive bacteria, including <i>E. casseliflavus, K. kristinae</i>, <i>S. haemolyticus</i> and <i>B. subtilis</i>, along with Gram-negative bacteria, including <i>E. coli</i>. Compound <b>27</b>, followed by <b>36</b> exhibited highly antibacterial activities against all bacterial strains. Moreover, molecular docking studies were performed for the synthesized compounds against <i>E. coli</i> FabH-CoA complex structure (PDB ID: 1hnj) to identify their binding mode of actions. The results of in silico studies are in agreement with the biological studies, as compounds <b>27</b> and <b>36</b> showed the best binding affinities (− 9.3 and − 9.0 kcal/mol) against the target, respectively. In conclusion, compounds <b>27</b> and <b>36</b> could be utilized for development antibacterial inhibitors.</p></div>","PeriodicalId":676,"journal":{"name":"Journal of the Iranian Chemical Society","volume":"22 4","pages":"743 - 754"},"PeriodicalIF":2.2,"publicationDate":"2025-02-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143769848","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}

{"title":"Introduction of kaolin clay and its application as a heterogeneous catalyst in organic syntheses: a review","authors":"Nahid Yaghmaeiyan,&nbsp;Mahdi Mirzaei,&nbsp;Reza Delghavi","doi":"10.1007/s13738-025-03182-3","DOIUrl":"10.1007/s13738-025-03182-3","url":null,"abstract":"<div><p>Rocks rich in kaolinite and halloysite are known as kaolin or china clay. In some sedimentary deposits, kaolin exists as mixed with quartz and feldspar particles, which can be separated via wet processing methods. Kaolinite is a pure clay mineral crystal, composed from one part of alumina and two parts of silica. Most clay minerals are derived from kaolin. Kaolin has formed of the chemical weathering of rocks in hot, moist climates and exists in abundance in soils. This clay mineral is a raw material in industries and has medical, cosmetics, archeology and geotechnical engineering applications. Kaolin is simple chemically and structurally compared with other clay minerals and are usually synthesized at high temperatures in laboratories. Under thermal treatment in air at atmospheric pressure, a series of phase transformations occurs in kaolin structure. Various organic reactions are catalyzed in the presence of kaolin or modified kaolin as an acid or base. This review article reviews the various synthetic methods for the preparation of catalysts based on kaolin and has been used for the synthesis of organic compounds during the years 1993–2023, especially since 2009. The catalytic activity of these catalysts has been evaluated.</p></div>","PeriodicalId":676,"journal":{"name":"Journal of the Iranian Chemical Society","volume":"22 4","pages":"667 - 682"},"PeriodicalIF":2.2,"publicationDate":"2025-02-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143769721","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}

{"title":"Synthesis, characterization, antibacterial properties and in silico molecular docking of binuclear copper(II) complexes with planar aromatic derivatives of aroyl hydrazine ligands","authors":"Ran Bahadur Yadav,&nbsp;Neelima Kulkarni,&nbsp;Arvnabh Mishra,&nbsp;Anjali B. Thakkar,&nbsp;Payal Sargara,&nbsp;Sampark Thakkar","doi":"10.1007/s13738-025-03176-1","DOIUrl":"10.1007/s13738-025-03176-1","url":null,"abstract":"<div><p>Two binucleating ligands were prepared through the modification of aroyl hydrazines and used in the synthesis of novel ternary dicopper(II) complexes (1a–1d and 2a–2c), possessing the general formula [Cu₂(A)L(CH₃COO)_n]. The primary ligands, referred to as L, encompass N-Benzoyl-N′-[1-(5-acetyl-2,4-dihydroxy-phenyl)-ethylidene]-hydrazine (L1), N-phenylacetyl-N′-[1-(5-acetyl-2,4-dihydroxy-phenyl)-ethylidene]-hydrazine (L2) and secondary ligand A, including 2,2′-bipyridine (a) or 1,10-phenanthroline (b) or 2-hydroxybenzoic acid (c) or 5-bromo-2-hydroxybenzoic acid (d), yielding the respective complexes. Comprehensive characterization of the complexes involved elemental analysis as well as various spectroscopic techniques. Among the complexes, 1d exhibited weak antiferromagnetic coupling, while the other complexes displayed ferromagnetic coupling. Evaluation of in vitro antibacterial activity against gram-positive strains such as <i>S. aureus</i> and <i>B. megaterium</i>, as well as gram-negative strains including <i>S. typhi</i>, <i>S. marsescens</i>, and <i>P. vulgaris</i>, revealed the notable impact of metal ions. Remarkably, the complexes enhanced good antibacterial efficacy against gram-positive strains compared to that of ligands. Furthermore, an assessment of the in vitro anti-proliferative properties of both the ligands and complexes was also undertaken. Again an enhanced activity was observed with complexes over the ligands. Molecular docking accentuated the substantial binding affinities of specific complexes (1a, 1b, 1d, 2b) toward the cyclooxygenase-2 inhibitor (3LN1) receptor. These in silico findings further validate the potential of the identified complexes (1a, 1b, 1d, 2b) as promising COX-2 inhibitors.</p><h3>Graphical abstract</h3>\u0000<div><figure><div><div><picture><source><img></source></picture></div></div></figure></div></div>","PeriodicalId":676,"journal":{"name":"Journal of the Iranian Chemical Society","volume":"22 3","pages":"641 - 655"},"PeriodicalIF":2.2,"publicationDate":"2025-02-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://link.springer.com/content/pdf/10.1007/s13738-025-03176-1.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143581107","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Unveiling a one-minute wastewater treatment using polyacrylonitrile and polyvinyl chloride followed by smartphone-based digital image colorimetry","authors":"Sakha Pezhhanfar,&nbsp;Mir Ali Farajzadeh,&nbsp;Mahdi Kheirkhah Ghaleh,&nbsp;Seyed Abolfazl Hosseini-Yazdi","doi":"10.1007/s13738-025-03185-0","DOIUrl":"10.1007/s13738-025-03185-0","url":null,"abstract":"<div><p>In this research, two <i>one-minute</i> wastewater treatment approaches were developed using polyacrylonitrile (PAN) and polyvinyl chloride (PVC) powders. The former process led to higher than 90% and the latter higher than 95% removal efficiencies of methylene blue from the aqueous solutions. The <i>rapidity</i> of the treatment process and the <i>exhaustive</i> removal of the pollutant are the highlights of the developed methods. The adsorbents were thoroughly characterized using scanning electron microscopy, Fourier transform infrared spectrophotometry, energy-dispersive X-ray, and Brunauer–Emmett–Teller analyses before being applied. PAN showed tiny particles piled up on each other ranging from 60 to 84 nm. The composing elements were 70.27% carbon and 29.73% nitrogen. Also, the surface area was determined to be 12.585 m² g⁻¹. On the other hand, PVC showed spherical morphology ranging from 132 to 543 nm. The elemental composition of 97.19% carbon and 2.81% chlorine was recorded for PVC. Also, the surface area of PVC was documented to be 13.302 m² g⁻¹. To conduct the procedures, the determined weights of each adsorbent were separately added into the dye-contaminated solutions and stirred on magnetic stirrers. In different time intervals, samples were taken, centrifuged to separate the adsorbent particles, and underwent colorimetric analysis. This approach dramatically reduced the analysis costs and location limitations, besides the need for no expert users. Evaluation of the isotherm models of the adsorption also revealed the preference of Freundlich and Langmuir models for PAN- and PVC-based remediation methods, respectively.</p></div>","PeriodicalId":676,"journal":{"name":"Journal of the Iranian Chemical Society","volume":"22 4","pages":"781 - 795"},"PeriodicalIF":2.2,"publicationDate":"2025-02-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143769808","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}

{"title":"Structural dynamics of a phenoxy-bridged heteronuclear Cu(II)/Hg(II)-Salen complex: synthesis, characterization, DFT insights, and Hirshfeld surface analysis","authors":"Hadi Kargar,&nbsp;Mehdi Fallah-Mehrjardi,&nbsp;Khurram Shahzad Munawar,&nbsp;Ersin Acar,&nbsp;Necmi Dege,&nbsp;Sevgi Kansız","doi":"10.1007/s13738-025-03184-1","DOIUrl":"10.1007/s13738-025-03184-1","url":null,"abstract":"<div><p>The synthesis and characterization of a novel heteronuclear Salen complex, <b>CuL–HgI</b>_<b>2</b>, are reported. The complex was characterized using a variety of analytical techniques, including FTIR, UV–Vis, and single-crystal X-ray diffraction. The X-ray diffraction analysis revealed a square planar geometry (CuN₂O₂) for the Cu(II) ion, with the deprotonated phenoxide-type ligand L²⁻ forming N₂O₂. In contrast, the Hg(II) ion is surrounded by two iodine atoms and two oxygen atoms, resulting in a tetrahedral geometry. In the complex, intermolecular interactions were facilitated by weak C−H···I hydrogen bonding; while, the overall framework was stabilized through weak C−H···π and π···π stacking interactions. Using the DFT/B3LYP method and the LanL2DZ basis set, MEP, HOMO, and LUMO analyses were conducted to gain insights into specific molecular properties such as electronegativity, chemical reactivity, chemical hardness, and softness. Calculations of the energies of frontier orbitals were carried out to provide a comprehensive understanding of these properties. To explore the contributions of various intermolecular contacts within the complex, Hirshfeld surface analysis was employed. The analysis revealed that the major contributions to the main interactions originated from H···H (48.5%), I···H (22.5%), and C···H (17.8%) contacts.</p></div>","PeriodicalId":676,"journal":{"name":"Journal of the Iranian Chemical Society","volume":"22 4","pages":"769 - 780"},"PeriodicalIF":2.2,"publicationDate":"2025-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143769675","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}

{"title":"Synthesis, electrochemical and quantum chemical studies of new pyrido[2,3-d]pyrimidine derivatives incorporating sulfonamide moiety","authors":"Huda A. AlGhamdi,&nbsp;Esam A. Ishak,&nbsp;Hamdi M. D. Nasr,&nbsp;Ismail M. M. Othman,&nbsp;Mohamed Abdel-Hakim,&nbsp;Mahmoud Mahross,&nbsp;Mohamed A. M. Gad-Elkareem,&nbsp;Marwa M. Sayed","doi":"10.1007/s13738-025-03174-3","DOIUrl":"10.1007/s13738-025-03174-3","url":null,"abstract":"<div><p>7-Thioxopyrido[2,3-<i>d</i>]pyrimidine derivative <b>5</b> bearing sulfonamide moiety was synthesized from the reaction of 2-amino-4-(4-chlorophenyl)-5-cyano-<i>N</i>-(4-sulfamoyl phenyl)-6-thioxo-1,6-dihydropyridine-3-carboxamide (<b>3</b>) with either dimethyl-formamide dimethylacetal (DMF-DMA) or triethyl orthoformate. The reaction of <b>5</b> with different halo-compounds afforded 7-thioalkylpyrido[2,3-<i>d</i>]-pyrimidine derivatives <b>8a-e</b>. Potentiodynamic polarization and scanning electron microscopy techniques were used to examine the efficacy of pyridopyrimidine derivatives <b>(5, 8A, 8B, 8C, 8D, and 8E)</b> on mild steel corrosion in 1.0M H₂SO₄. The current density increases without inhibitors (blank solution) than the presence. Among the compounds tested, compound <b>5</b> had the highest inhibitory effectiveness, with a value of 94.15% at 200 ppm. Adsorption of the inhibitors onto the surface of the mild steel was governed by physical electro forces according to the Langmuir adsorption isotherm. The electrochemical descriptors emphasize that all the tested compounds act as mixed-type inhibitors. The activity of the inhibitors used in this study was discussed according to quantum chemical calculations of the pyridopyrimidine derivatives. From the results, the experimental data are in agreement with theoretical parameters. The scanning electron microscope was examined for the morphology of mild steel in the absence and presence of the best compound (<b>5</b>) that has high inhibition efficiency.</p></div>","PeriodicalId":676,"journal":{"name":"Journal of the Iranian Chemical Society","volume":"22 3","pages":"615 - 630"},"PeriodicalIF":2.2,"publicationDate":"2025-01-31","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://link.springer.com/content/pdf/10.1007/s13738-025-03174-3.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143581068","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Exploration of novel isoniazid embedded 1,3,4-oxadiazole hybrids as anti-TB, antioxidant, and COX inhibitors: synthesis, spectral analysis, and molecular modeling studies","authors":"S. P. Jisha,&nbsp;G. Y. Nagesh,&nbsp;Prashantha Karunakar,&nbsp;G. Nidhi,&nbsp;B. T. Sridhar,&nbsp;S. M. Basavarajaiah","doi":"10.1007/s13738-025-03179-y","DOIUrl":"10.1007/s13738-025-03179-y","url":null,"abstract":"<div><p>A series of novel 2-(chloromethyl)-5-(pyridin-4-yl)-1,3,4-oxadiazole (3a-h) derivatives have been synthesized as potential anti-TB, antioxidant, and COX inhibitors. The structure of these derivatives is confirmed by the IR, NMR (¹H and ¹³C), and mass spectral analysis. All the newly synthesized derivatives were evaluated for their physicochemical properties by Swiss ADME. Based on our previous work and structural activity relationship study, foresaid isoniazid derivatives were evaluated for in vitro anti-TB, antioxidant, and COX inhibitory activity. The compound 3f exhibited outstanding anti-TB activity with a MIC value of 0.8 μg/mL. The compounds 3d, 3f, and 3h proved promising antioxidant activity at a concentration of 10 μg/ml with inhibition rates of 66.12%, 67.59%, and 66.28%, respectively. The compounds 3e, 3f, and 3h established excellent COX-I inhibitions with IC₅₀ values of 4.21, 3.24, and 4.89 μM compared to standard drugs. Finally, the molecular docking studies carried out with <i>Mycobacterium tuberculosis</i> enoyl reductase (INHA) complexed with 1-cyclohexyl-<i>N</i>-(3,5-dichlorophenyl)-5-oxopyrrolidine-3-carboxamide (PDB ID: 4TZK), cytochrome c peroxidase (PDB ID: 2X08), and cyclooxygenase-2 (PDB ID: 6COX) for all the newly synthesized derivatives.</p><h3>Graphical abstract</h3>\u0000<div><figure><div><div><picture><source><img></source></picture></div></div></figure></div></div>","PeriodicalId":676,"journal":{"name":"Journal of the Iranian Chemical Society","volume":"22 4","pages":"717 - 731"},"PeriodicalIF":2.2,"publicationDate":"2025-01-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143769698","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}

{"title":"Syntheses, crystal structures, and DFT calculations of N'-(Pyridin-2-ylmethylene)nicotinohydrazide dihydrate and its copper complex","authors":"Ömer Aydoğdu,&nbsp;Füreya Elif Öztürkkan,&nbsp;Tuncer Hökelek,&nbsp;Güventürk Uğurlu,&nbsp;Hacali Necefoğlu","doi":"10.1007/s13738-025-03177-0","DOIUrl":"10.1007/s13738-025-03177-0","url":null,"abstract":"<div><p>A Schiff base ligand, <i>N</i>'-(pyridine-2-ylmethylene)nicotinohydrazide dihydrate (<b>I</b>) and its Cu complex, <i>catena</i>-Poly[<i>N</i>'-(picolinylpyridine-3-carbohydrazonate)copper(II) (<b>II</b>) have been synthesized and their structures have been determined by ¹H, ¹³C NMR and FT-IR spectroscopies, elemental analysis and single crystal X-ray diffraction technique. The SCXRD analysis conforms the <b>I</b> crystallized in a Triclinic crystal system, with a <i>P−</i>1 space group and lattice parameters are <i>α</i> = 87.910 (4)°, <i>β</i> = 76.629 (3)°, <i>γ</i> = 80.769 (3) °. <b>II</b> crystallized in an Orthorhombic crystal system, with a <i>Pbca</i> space group and lattice parameters, are <i>a</i> = 8.6502 (3) Å, <i>b</i> = 11.4314 (4) Å, and <i>c</i> = 25.4146 (6) Å, <i>α</i>, <i>β</i>, <i>γ</i> = 90°. When the FT-IR spectra of the functional groups of the two synthesized compounds were examined, it was determined that the vibrations of the N–N and pyridine C–N groups observed in the spectra of Compound I were not observed in the same region in the spectra of Compound II and that chemical shifts occurred, and these chemical shifts were attributed to the Cu–N bonds. The Hirshfeld surface analyses have confirmed the importance of H-atom contacts in establishing the packings. The large number of H–H, H–N/N–H, H–C/C–H, H–O/O–H, H–Cl/Cl–H and C–C interactions have been suggested that van der Waals interactions and hydrogen bonding play major roles in the crystal packings. In addition, geometric optimizations of both synthesized compounds were made and the electronic, nonlinear optical (NLO) property and vibration frequencies of the compounds in equilibrium were examined theoretically. The calculations of compound <b>I</b> were performed with both DFT/B3LYP and HF methods using the 6–311 +  + G(d,p) basis set but calculations on compound <b>II</b> are predicted at DFT/B3LYP level by using a mixed basis set of LANL2DZ (for Cu) and 6-311G (for other atoms). The dipole moment of compound <b>I</b> is calculated as 4.30 Debye at the DFT/B3LYP/6–311 +  + G(d,p)and 3.57 Debye HF/6–311 +  + G(d,p) level of theory, respectively.</p><h3>Graphical abstract</h3><div><figure><div><div><picture><source><img></source></picture></div></div></figure></div></div>","PeriodicalId":676,"journal":{"name":"Journal of the Iranian Chemical Society","volume":"22 4","pages":"683 - 697"},"PeriodicalIF":2.2,"publicationDate":"2025-01-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143769697","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}