CrystEngComm最新文献

{"title":"Understanding of mirabegron edisylate hydrate conversion and solvate characterisation","authors":"Cristina M. Balogh, Boe M. Claybourn, Mateusz B. Pitak and Thierry Bonnaud","doi":"10.1039/D5CE00592B","DOIUrl":"https://doi.org/10.1039/D5CE00592B","url":null,"abstract":"<p >A good understanding of the solid-state properties of drug molecules is essential to drug development. Mirabegron is a first in class β3-adrenoceptor agonist, marketed as a free form practically insoluble in water. Its hydrochloride salt has high hygroscopicity and low solid form stability. A new, more stable, edisylate salt of mirabegron is reported herein as well as an overview of its polymorphic landscape. The single crystal structures of a family of monohydrated, hemihydrated, and an anhydrous forms of the edisylate salt are presented for the first time, as well as a solvated 1,4-dioxane form. The stability limits of the hydrated family and dehydration/rehydration conditions were studied by variable humidity powder X-ray diffraction (PXRD), variable temperature PXRD, gravimetric water absorption and thermal analysis. The interpretation of these crystal structures provided insight into the possible desolvation mechanism between these forms. The loss of the water molecules and their structural functionality is compensated by the structural changes of the mirabegron molecules and rearrangement of the hydrogen bond network. Further polymorphism investigations of the salt revealed a second set of closely related structures formed by hemi-solvates from 1,4-dioxane, 2-propanol, 2-methoxyethanol and THF as well as a second anhydrous form.</p>","PeriodicalId":70,"journal":{"name":"CrystEngComm","volume":" 23","pages":" 3666-3678"},"PeriodicalIF":2.6,"publicationDate":"2026-04-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148247654","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"The host potential of N,N′-bis(9-(4-methoxyphenyl)-9H-xanthen-9-yl)ethane-1,2-diamine for xylene and ethylbenzene isomers, and its selectivity behaviour in mixed guest solutions","authors":"Benita Barton, Muhammad-Ameen Adam and Eric C. Hosten","doi":"10.1039/D6CE00160B","DOIUrl":"https://doi.org/10.1039/D6CE00160B","url":null,"abstract":"<p >The crystallization of <em>N</em>,<em>N</em>′-bis(9-(4-methoxyphenyl)-9<em>H</em>-xanthen-9-yl)ethane-1,2-diamine (<strong>H</strong>) from each of the xylene and ethylbenzene isomers (<em>o</em>-Xy, <em>m</em>-Xy, <em>p</em>-Xy and EB) revealed that only the xylenes formed inclusion compounds with this host species, while EB was not included. The host : guest (H : G) ratios of the successfully formed complexes were 1 : 1, 1 : 1 and 1 : 2 for the <em>o</em>-Xy, <em>m</em>-Xy and <em>p</em>-Xy complexes, respectively. Guest solvents were also permitted to compete and crystallizations of <strong>H</strong> from such solutions revealed an unequivocal host selectivity in the order <em>o</em>-Xy &gt; EB &gt; <em>m</em>-Xy &gt; <em>p</em>-Xy. Further binary guest competition experiments also demonstrated that this host species may serve as a purification tool, through host–guest chemistry protocols, of EB and <em>m</em>-Xy solvents that are tainted with small quantities of <em>o</em>-Xy and EB, correspondingly. Single crystal X-ray diffraction (SCXRD) analyses of the three single solvent complexes were employed in order to understand the host selectivity behaviour. The guest molecules in <strong>H</strong>·<em>o</em>-Xy and <strong>H</strong>·<em>m</em>-Xy (with guest solvents more preferred by <strong>H</strong> in the guest competition experiments) were accommodated in endless and unidirectional channels, and all of these guest species experienced (guest)C–H⋯π(host) stabilizing interactions with <strong>H</strong>. This was not the case for the guest species in <strong>H</strong>·2(<em>p</em>-Xy) (with the least favoured guest solvent). Here, two distinct types of guest molecules were observed, one being ordered and the other displaying positional disorder over two positions. Both of the latter disorder guest components were involved in this kind of interaction ((guest)C–H⋯π(host)) with <strong>H</strong>, while the ordered guest species appeared to be held in the complex through, predominantly, steric effects alone, and no (guest)C–H⋯π(host) or other close contacts were identified in this instance. This observation explained the distinct lack of selectivity of <strong>H</strong> for <em>p</em>-Xy relative to the remaining isomers in the guest competition experiments. Interestingly, the ordered and disordered guest molecules in this complex also occupied separate channel voids in the inclusion compound which were aligned along different axes in the unit cell. Finally, thermal analyses demonstrated that the three single solvent complexes in this investigation possessed comparable relative thermal stabilities as their guest release onset temperatures spanned a narrow range (<em>T</em><small>_on</small> 39.2–41.7 °C).</p>","PeriodicalId":70,"journal":{"name":"CrystEngComm","volume":" 20","pages":" 3188-3199"},"PeriodicalIF":2.6,"publicationDate":"2026-04-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.rsc.org/en/content/articlepdf/2026/ce/d6ce00160b?page=search","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148011678","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Effect of substrate rotation and offset on film thickness uniformity in concave-target magnetron sputtering","authors":"Jiachen Dong, Baozhang Zhao, Fan Sheng, Pei Li, Li Zhang, Wei Zou, Mei Wang and Zhengwang Cheng","doi":"10.1039/D5CE01219H","DOIUrl":"https://doi.org/10.1039/D5CE01219H","url":null,"abstract":"<p >Thickness uniformity represents a critical quality metric for film deposition, in which controlling wafer-scale non-uniformity is a fundamental but vital requirement for advanced semiconductor manufacturing. Prior studies have demonstrated that concave target configurations can effectively mitigate the “edge phenomenon”, thereby improving thickness uniformity in magnetron-sputtered films. Extending the concave target design, this study develops a thickness distribution model that incorporates substrate-target offset, rotation speed, and deposition time. As the offset increases, the film thickness non-uniformity follows a V-shaped trend, firstly decreases and then increases. With increases in rotation speed and deposition time, the thickness non-uniformity exhibits an oscillatory attenuation behavior. Through three-dimensional two-parameter simulations, the optimal process conditions are identified as an offset of 42 mm, with the rotation speed synchronized to the deposition cycle. These findings offer a theoretical reference for preparing wafer-scale uniform films and are expected to be applicable across a variety of materials.</p>","PeriodicalId":70,"journal":{"name":"CrystEngComm","volume":" 20","pages":" 3241-3246"},"PeriodicalIF":2.6,"publicationDate":"2026-04-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148011689","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Solid–liquid equilibria in the aqueous chiral homophenylalanine system and solid-state characterisation of the racemic species","authors":"Axel Schultheis, Klaus Merz, Vico Tenberg and Heike Lorenz","doi":"10.1039/D6CE00109B","DOIUrl":"https://doi.org/10.1039/D6CE00109B","url":null,"abstract":"<p >In this work, solid–liquid equilibria of the ternary system <small>D</small>-HPA/<small>L</small>-HPA/water were investigated at 25 and 55 °C. The chiral system is of the racemic compound forming type and characterised by very low solubilities below 0.2 wt% at 55 °C. The solid state behaviour of <small>DL</small>-HPA was analysed employing differential scanning calorimetry and hot stage microscopy showing a decomposition behaviour at elevated temperatures <em>i.e.</em> no melting point. Exemplary for the chiral system, milled samples of <small>L</small>-HPA were studied by powder X-ray diffractometry confirming the tendency of the crystals to preferred orientation. For the first time, single crystal structures of <small>L</small>-HPA and <small>DL</small>-HPA were determined, and deposited in the CCDC (2463661–2463662). No further solid-state forms were encountered in the temperature and solvent condition range studied. Comparison to the chiral phenylalanine system revealed similar thermal behaviour and solubility relationships except the strong difference in absolute solubilities.</p>","PeriodicalId":70,"journal":{"name":"CrystEngComm","volume":" 18","pages":" 2937-2946"},"PeriodicalIF":2.6,"publicationDate":"2026-04-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.rsc.org/en/content/articlepdf/2026/ce/d6ce00109b?page=search","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147872232","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"The crystal engineering foundations of the MOF Nobel Prize","authors":"Nathaniel L. Rosi, Shuhei Furukawa, Stuart R. Batten and Christian J. Doonan","doi":"10.1039/D5CE90173A","DOIUrl":"https://doi.org/10.1039/D5CE90173A","url":null,"abstract":"<p >A graphical abstract is available for this content</p>","PeriodicalId":70,"journal":{"name":"CrystEngComm","volume":" 16","pages":" 2483-2488"},"PeriodicalIF":2.6,"publicationDate":"2026-04-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147751112","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"In situ transmission electron microscopy observations of CaCO3 crystallization onto polysaccharide-coated nanoparticles","authors":"Brenna M. Knight, Biao Jin, Yuna Bae, James J. De Yoreo and Patricia M. Dove","doi":"10.1039/D6CE00012F","DOIUrl":"https://doi.org/10.1039/D6CE00012F","url":null,"abstract":"<p >Polysaccharides and proteoglycans are widely associated with the organic matrix at sites of CaCO<small>₃</small> biomineralization, and previous studies indicate that these macromolecules may confer greater roles in mineral nucleation than previously recognized. This investigation uses <em>in situ</em> liquid-phase transmission electron microscopy (LP-TEM) to observe CaCO<small>₃</small> nucleation onto aminated silica (SiO<small>₂</small>–NH<small>₃</small><small>⁺</small>) nanoparticles treated with a layer of chitosan (near-neutral derivative of chitin) or heparin (a carboxylated and highly sulfated glycosaminoglycan). In the absence of polysaccharides, few CaCO<small>₃</small> particles formed and exhibited mobility. However, the SiO<small>₂</small>–NH<small>₃</small><small>⁺</small> nanoparticles were enveloped in a region of higher mass density relative to the bulk solution, suggesting the development of a local solute-rich environment that surrounds the charged NH<small>₃</small><small>⁺</small> groups. The heparin- or chitosan-coated silica particles also exhibited regions of higher mass density around the nanoparticles. In the presence of these polysaccharide coatings, we observed the nucleation of abundant CaCO<small>₃</small> particles whereby the polyanionic heparin promoted more nucleation than the weakly cationic chitosan. Many crystallites appeared to form at the polysaccharide–TEM cell membrane–solution interface, further indicating interfacial and macromolecule-specific control on crystallization. The combined results demonstrate that chitosan and heparin have an appreciable effect on the timing, size, and location of CaCO<small>₃</small> nucleation compared to the polysaccharide-free nanoparticles.</p>","PeriodicalId":70,"journal":{"name":"CrystEngComm","volume":" 17","pages":" 2835-2844"},"PeriodicalIF":2.6,"publicationDate":"2026-04-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.rsc.org/en/content/articlepdf/2026/ce/d6ce00012f?page=search","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147796334","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Tailoring combustion of composite solid propellants by CoxTiyOz nano-catalysts synthesized from a chemical route","authors":"Hongyang Li, Ruiling Xie, Shentao Zeng, Hong Li, Lixiaosong Du, Qing Cai, Sujun Shi, Ran Wang, Cui Luo, Lijie Li and Ying Liu","doi":"10.1039/D5CE01154J","DOIUrl":"https://doi.org/10.1039/D5CE01154J","url":null,"abstract":"&lt;p &gt;Binary metal oxide particles Co&lt;small&gt;&lt;sub&gt;&lt;em&gt;x&lt;/em&gt;&lt;/sub&gt;&lt;/small&gt;Ti&lt;small&gt;&lt;sub&gt;&lt;em&gt;y&lt;/em&gt;&lt;/sub&gt;&lt;/small&gt;O&lt;small&gt;&lt;sub&gt;&lt;em&gt;z&lt;/em&gt;&lt;/sub&gt;&lt;/small&gt; with different elemental compositions were synthesized by liquid-phase precipitation and high-temperature calcination. How the difference in elemental content influenced the morphology, crystal structure, and catalytic action on the thermal decomposition of ammonium perchlorate (AP) was investigated. And the influence of Co&lt;small&gt;&lt;sub&gt;&lt;em&gt;x&lt;/em&gt;&lt;/sub&gt;&lt;/small&gt;Ti&lt;small&gt;&lt;sub&gt;&lt;em&gt;y&lt;/em&gt;&lt;/sub&gt;&lt;/small&gt;O&lt;small&gt;&lt;sub&gt;&lt;em&gt;z&lt;/em&gt;&lt;/sub&gt;&lt;/small&gt;s on AP + Al composite fuel ignition and combustion was investigated with laser ignition and a high-speed camera. The results show that for a Co : Ti ratio of 4 : 1, the particles appear as sheet-like particles with a diameter of ∼250 nm and a thickness of ∼15 nm, showing agglomeration. At a 2 : 1 ratio, most calcined particles are sheet-like, with a few large rod-like and particle-like morphologies. The sheet-like particles have diameters of around 250 nm, while rod-like particles exceed 600 nm in diameter with micrometric lengths, and particle-like entities measure 100 nm. At a 1 : 1 ratio, the predominant morphology is rod-like, with some smaller particle-like entities attached to the surface; rods have diameters close to 1 micron, and attached particles range from 100 to 400 nm. At 1 : 2, the particles are primarily coarser rods, with diameters exceeding 3 microns, with small particles adhering to the rod surface. The rods mainly consist of titanium, whereas the attached fine particles are primarily cobalt, with oxygen distributed uniformly across particles. The Co&lt;small&gt;&lt;sub&gt;&lt;em&gt;x&lt;/em&gt;&lt;/sub&gt;&lt;/small&gt;Ti&lt;small&gt;&lt;sub&gt;&lt;em&gt;y&lt;/em&gt;&lt;/sub&gt;&lt;/small&gt;O&lt;small&gt;&lt;sub&gt;&lt;em&gt;z&lt;/em&gt;&lt;/sub&gt;&lt;/small&gt;-1 powder with a Co : Ti atomic ratio of 4 : 1 has a predominant phase of Co&lt;small&gt;&lt;sub&gt;3&lt;/sub&gt;&lt;/small&gt;O&lt;small&gt;&lt;sub&gt;4&lt;/sub&gt;&lt;/small&gt;. In Co&lt;small&gt;&lt;sub&gt;&lt;em&gt;x&lt;/em&gt;&lt;/sub&gt;&lt;/small&gt;Ti&lt;small&gt;&lt;sub&gt;&lt;em&gt;y&lt;/em&gt;&lt;/sub&gt;&lt;/small&gt;O&lt;small&gt;&lt;sub&gt;&lt;em&gt;z&lt;/em&gt;&lt;/sub&gt;&lt;/small&gt;-2, Co&lt;small&gt;&lt;sub&gt;&lt;em&gt;x&lt;/em&gt;&lt;/sub&gt;&lt;/small&gt;Ti&lt;small&gt;&lt;sub&gt;&lt;em&gt;y&lt;/em&gt;&lt;/sub&gt;&lt;/small&gt;O&lt;small&gt;&lt;sub&gt;&lt;em&gt;z&lt;/em&gt;&lt;/sub&gt;&lt;/small&gt;-3, and Co&lt;small&gt;&lt;sub&gt;&lt;em&gt;x&lt;/em&gt;&lt;/sub&gt;&lt;/small&gt;Ti&lt;small&gt;&lt;sub&gt;&lt;em&gt;y&lt;/em&gt;&lt;/sub&gt;&lt;/small&gt;O&lt;small&gt;&lt;sub&gt;&lt;em&gt;z&lt;/em&gt;&lt;/sub&gt;&lt;/small&gt;-4, with Co : Ti ratios of 2 : 1, 1 : 1, and 1 : 2, respectively, the particles contain Co&lt;small&gt;&lt;sub&gt;3&lt;/sub&gt;&lt;/small&gt;O&lt;small&gt;&lt;sub&gt;4&lt;/sub&gt;&lt;/small&gt;, TiO&lt;small&gt;&lt;sub&gt;2&lt;/sub&gt;&lt;/small&gt;, and CoTi&lt;small&gt;&lt;sub&gt;2&lt;/sub&gt;&lt;/small&gt;O&lt;small&gt;&lt;sub&gt;5&lt;/sub&gt;&lt;/small&gt;, with Co&lt;small&gt;&lt;sub&gt;3&lt;/sub&gt;&lt;/small&gt;O&lt;small&gt;&lt;sub&gt;4&lt;/sub&gt;&lt;/small&gt; forming sheet-like particles, TiO&lt;small&gt;&lt;sub&gt;2&lt;/sub&gt;&lt;/small&gt; forming rods, and CoTi&lt;small&gt;&lt;sub&gt;2&lt;/sub&gt;&lt;/small&gt;O&lt;small&gt;&lt;sub&gt;5&lt;/sub&gt;&lt;/small&gt; forming spherical particles. With Co&lt;small&gt;&lt;sub&gt;&lt;em&gt;x&lt;/em&gt;&lt;/sub&gt;&lt;/small&gt;Ti&lt;small&gt;&lt;sub&gt;&lt;em&gt;y&lt;/em&gt;&lt;/sub&gt;&lt;/small&gt;O&lt;small&gt;&lt;sub&gt;&lt;em&gt;z&lt;/em&gt;&lt;/sub&gt;&lt;/small&gt; as catalysts, the heat release peak temperature of AP thermal decomposition decreased from 453.02 °C to 334.92 °C, 325.19 °C, 336.08 °C, and","PeriodicalId":70,"journal":{"name":"CrystEngComm","volume":" 17","pages":" 2791-2802"},"PeriodicalIF":2.6,"publicationDate":"2026-04-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147796320","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Multifunctional perovskite materials for energy harvesting and optoelectronic devices","authors":"Anchal Kashyap, Uday Singh, Mannat Chandel and Sahil Kumar","doi":"10.1039/D6CE00101G","DOIUrl":"https://doi.org/10.1039/D6CE00101G","url":null,"abstract":"<p >The rapidly growing global energy demand and environmental concerns related to fossil fuel consumption have intensified the search for efficient, sustainable, and multifunctional energy materials. Hybrid organic–inorganic perovskites have appeared as a versatile class of materials owing to their excellent optoelectronic properties, tunable bandgap, low-exciton binding energy, and flexible chemical compositions. In this review article, we present a comprehensive and systematic survey of perovskite materials spanning oxide, halide, hybrid, and double-perovskite systems, with a discussion focused on their structure–property correlations and their significance in next-generation energy conversion and storage technologies. The fundamental aspects, including crystal structure, tolerance factor, bandgap tunability, charge-transport properties and excitonic behavior, are critically examined to establish design principles for specific applications. In addition, this review systematically compares major synthesis routes, solid-state, sol–gel, co-precipitation, and hydrothermal methods, emphasizing their scalability, degree of structural control, and suitability for industrial deployment. Advanced characterization techniques are summarized to correlate the structural, optical, and electrochemical performances. Besides perovskite solar cells, emerging applications in light-emitting diodes, supercapacitors, and rechargeable batteries are reviewed, while key challenges related to stability, lead toxicity, interface engineering, and large-scale manufacturing are critically assessed. Future research directions are proposed to advance lead-free perovskites toward sustainable, high-performance energy technologies. This work aligns with the United Nations Sustainable Development Goal 7 (Affordable and Clean Energy) by promoting efficient and sustainable perovskite-based energy solutions.</p>","PeriodicalId":70,"journal":{"name":"CrystEngComm","volume":" 18","pages":" 2860-2904"},"PeriodicalIF":2.6,"publicationDate":"2026-04-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147872227","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Energetic crystal engineering via intermolecular interactions: from fundamental understanding to advanced application","authors":"Shiyong Chen, Hui Wang, Yuan Gao, Xin Huang and Hongxun Hao","doi":"10.1039/D6CE00021E","DOIUrl":"https://doi.org/10.1039/D6CE00021E","url":null,"abstract":"<p >Energetic materials derive their properties not only from intramolecular bond structure but also from the entire, orchestrated system of non-covalent interactions that govern crystal cohesion. The growing diversity of energetic crystals has established a framework of definitive noncovalent interactions, primarily including hydrogen bonding, halogen bonding, π–π stacking, and van der Waals interactions. Accordingly, this review delineated the influence of these key interactions on the polymorphic transition and structural stability, detonation performance, sensitivity and thermal stability of the materials. A framework was presented for the rational design of these interactions during the formation of co-crystals, hydrogen-bonded organic framworks, metal–organic framework coatings and perovskite energetic materials, highlighting strategic paradigms for property tuning. Furthermore, this review also concluded the pressing challenges in current energetic crystal design and outlines a roadmap for future research.</p>","PeriodicalId":70,"journal":{"name":"CrystEngComm","volume":" 17","pages":" 2697-2713"},"PeriodicalIF":2.6,"publicationDate":"2026-04-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147795986","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Experimental measurements and density functional theory analysis of a novel Mannich base: structural and nonlinear optical perspectives","authors":"A. Dennis Raj, M. Jeeva, R. Purusothaman and I. Vetha Potheher","doi":"10.1039/D5CE01064K","DOIUrl":"https://doi.org/10.1039/D5CE01064K","url":null,"abstract":"<p >The Mannich derivative 1-(phenyl(pyrrolidin-1-yl)methyl)naphthalen-2-ol (PPM) was synthesized and crystallized for the first time by slow evaporation under ambient conditions. Single-crystal X-ray diffraction revealed an orthorhombic lattice belonging to the non-centrosymmetric space group <em>Pna</em>2<small>₁</small>. Functional group identification was achieved through FT-IR spectroscopy, while <small>¹</small>H and <small>¹³</small>C NMR spectra provided insights into the proton and carbon environments. Optical studies showed a cutoff wavelength at 360.4 nm, corresponding to a band gap of 3.16 eV, and photoluminescence measurements exhibited a prominent emission at 415.5 nm, indicating blue-light emission. Nonlinear optical characterization by the powder SHG method demonstrated conversion efficiencies 4.34 and 1.67 times greater than KDP and urea, respectively. The material further displayed a high laser damage resistance with a threshold of 1.15 GW cm<small>⁻²</small>. Density functional theory calculations supported the experimental results, revealing pronounced nonlinear optical behaviour.</p>","PeriodicalId":70,"journal":{"name":"CrystEngComm","volume":" 20","pages":" 3200-3209"},"PeriodicalIF":2.6,"publicationDate":"2026-04-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148011679","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}