Crystal Growth & DesignPub Date : 2025-04-04DOI: 10.1021/acs.cgd.4c0172210.1021/acs.cgd.4c01722
Michele Chen, Leif-Thore Deck, Luca Bosetti and Marco Mazzotti*,
{"title":"Developing a Vial-Scale Methodology for the Measurement of Nucleation Kinetics Using Evaporative Crystallization: A Case Study with Sodium Chloride","authors":"Michele Chen, Leif-Thore Deck, Luca Bosetti and Marco Mazzotti*, ","doi":"10.1021/acs.cgd.4c0172210.1021/acs.cgd.4c01722","DOIUrl":"https://doi.org/10.1021/acs.cgd.4c01722https://doi.org/10.1021/acs.cgd.4c01722","url":null,"abstract":"<p >Understanding nucleation kinetics is vital for designing crystallization processes, yet traditional measurement methods based on cooling are unsuitable for compounds with temperature-independent solubility. This study introduces an experimental procedure to measure the nucleation kinetics based on evaporative crystallization and applies it to sodium chloride (NaCl) in water. By systematically varying the experimental conditions such as temperature and evaporation gas flow rate, we obtained a comprehensive data set for the nucleation of NaCl crystals that allowed estimating kinetic parameters using a rate expression derived from classical nucleation theory (CNT). This work demonstrates the robustness of evaporation as a method for measuring the nucleation kinetics that is applicable regardless of how the solubility of a compound depends on the temperature.</p><p >This study introduces a vial-scale evaporative crystallization method to measure nucleation kinetics applied to aqueous sodium chloride (NaCl). By integrating experimental data and classical nucleation theory, it highlights the influence of evaporation rates on supersaturation and metastable zone width. The method demonstrates reproducibility and scalability, offering a robust framework for crystallization studies.</p>","PeriodicalId":34,"journal":{"name":"Crystal Growth & Design","volume":"25 8","pages":"2498–2509 2498–2509"},"PeriodicalIF":3.2,"publicationDate":"2025-04-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.acs.org/doi/epdf/10.1021/acs.cgd.4c01722","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143832860","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Crystal Growth & DesignPub Date : 2025-04-03DOI: 10.1021/acs.cgd.5c0022710.1021/acs.cgd.5c00227
Cecilia Fiore, Tom Rutherford, Francesca Giuffrida, Cynthia Marmet and Elena Simone*,
{"title":"Crystallization Behavior of Plant-Based Fat Blends Formulated as an Alternative for Anhydrous Milk Fat in Milk Chocolate","authors":"Cecilia Fiore, Tom Rutherford, Francesca Giuffrida, Cynthia Marmet and Elena Simone*, ","doi":"10.1021/acs.cgd.5c0022710.1021/acs.cgd.5c00227","DOIUrl":"https://doi.org/10.1021/acs.cgd.5c00227https://doi.org/10.1021/acs.cgd.5c00227","url":null,"abstract":"<p >Due to the increasing global demand for chocolate products and changes in consumer preferences, chocolate manufacturers have recently started to explore novel solutions to reformulate chocolate. Milk fat alternatives (MFA) are blends of triglycerides from different plant-based sources that resemble anhydrous milk fat in physical properties, particularly thermal behavior and solid fat content. However, in order to use MFA as potential ingredients for vegan milk chocolate formulations, it is necessary to understand their crystallization behavior, particularly in light of their chemical composition. Here, we applied synchrotron X-ray scattering, polarized light microscopy, and differential scanning calorimetry to investigate the crystallization behavior of four selected commercial MFAs (MF1, 2, 3, and 4), on their own and mixed with cocoa butter (CB). Chemical characterization revealed significant differences among samples and with both anhydrous milk fat (MF) and CB. POP-rich MF1 presented a specific polymorphic and thermal behavior, with the unstable β′ form persisting for longer times than all other samples. Sample MF2 exhibited a polymorphic behavior more similar to CB in terms of number, type, and melting behavior due to the compositional similarities (e.g., prevalence of both SOS and POP). SOS-rich MF3 was characterized by metastable forms γ and β′(3L), whereas MF4 at ambient conditions showed only β(2L) forms due to its specific composition. Mixtures of CB and all MFAs behaved similarly to CB and MF mixtures, with good miscibility at ambient temperature and a lower melting point. Despite significant differences in chemical composition, MF4 presented similar solid fat content compared to MF; this is due to the high amount of relatively long chain, unsaturated fatty acids and the broad distribution of different TAGs, which all lower the melting point of this sample.</p><p >This work investigates the crystallization behavior (polymorphic landscape and thermal properties) of different plant-based mixtures of triacylglycerides that can be used as milk fat replacers in chocolate formulations. X-ray scattering, differential scanning calorimetry, and polarized light microscopy were used as characterization techniques.</p>","PeriodicalId":34,"journal":{"name":"Crystal Growth & Design","volume":"25 8","pages":"2700–2716 2700–2716"},"PeriodicalIF":3.2,"publicationDate":"2025-04-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.acs.org/doi/epdf/10.1021/acs.cgd.5c00227","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143832799","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Crystal Growth & DesignPub Date : 2025-04-03DOI: 10.1021/acs.cgd.5c0010510.1021/acs.cgd.5c00105
Xueting Huang, Lin Yuan, Wenjing Wang* and Daqiang Yuan*,
{"title":"Amine-Functionalized Metal–Organic Frameworks for Highly Selective and Sensitive Detection of Salicylaldehyde","authors":"Xueting Huang, Lin Yuan, Wenjing Wang* and Daqiang Yuan*, ","doi":"10.1021/acs.cgd.5c0010510.1021/acs.cgd.5c00105","DOIUrl":"https://doi.org/10.1021/acs.cgd.5c00105https://doi.org/10.1021/acs.cgd.5c00105","url":null,"abstract":"<p >Salicylaldehyde, a widely utilized compound in various industries, poses significant environmental and health risks. This study presents the development of a highly selective and sensitive fluorescent probe based on amine-functionalized metal–organic frameworks (<b>Eu-MOF</b>) for detecting salicylaldehyde. The <b>Eu-MOF</b>, synthesized via a solvothermal method, exhibits excellent stability, a high surface area, and selective fluorescence quenching upon interaction with salicylaldehyde. The limit of detection was determined to be 7.1 ppm, with minimal interference from other aromatic aldehydes. Mechanistic investigations revealed that fluorescence quenching occurs due to Schiff base formation between salicylaldehyde and amine groups of <b>Eu-MOF</b>. These findings highlight the potential of <b>Eu-MOF</b> as an effective tool for selective and efficient environmental monitoring.</p>","PeriodicalId":34,"journal":{"name":"Crystal Growth & Design","volume":"25 8","pages":"2596–2601 2596–2601"},"PeriodicalIF":3.2,"publicationDate":"2025-04-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143832810","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Crystal Growth & DesignPub Date : 2025-04-03DOI: 10.1021/acs.cgd.4c0170310.1021/acs.cgd.4c01703
Qihua Zhang*, Ke Wang, Wesley Auker, Maria Hilse and Stephanie Law*,
{"title":"Molecular Beam Epitaxy of Mn2In2Se5 van der Waals Layers Using Mn Intercalation","authors":"Qihua Zhang*, Ke Wang, Wesley Auker, Maria Hilse and Stephanie Law*, ","doi":"10.1021/acs.cgd.4c0170310.1021/acs.cgd.4c01703","DOIUrl":"https://doi.org/10.1021/acs.cgd.4c01703https://doi.org/10.1021/acs.cgd.4c01703","url":null,"abstract":"<p >The weak van der Waals (vdW) force in layered chalcogenide materials has enabled the growth of ternary chalcogenide layers using unconventional approaches. Here, we report the molecular beam epitaxy (MBE) growth of Mn<sub>2</sub>In<sub>2</sub>Se<sub>5,</sub> a spin glass material with a high level of magnetic frustration, through the heterointegration of MnSe on In<sub>2</sub>Se<sub>3</sub>. Directly depositing α-MnSe on the vdW In<sub>2</sub>Se<sub>3</sub> layers results in Mn intercalation, transforming the In<sub>2</sub>Se<sub>3</sub> layer into Mn<sub>2</sub>In<sub>2</sub>Se<sub>5</sub>. Large growth windows, including substrate temperatures from 250 to 450 °C and Se:Mn flux ratios of 1.1–3.1, have been identified for the intercalation process. With an optimized MnSe deposition time, smooth, single-crystalline, and (0001)-oriented Mn<sub>2</sub>In<sub>2</sub>Se<sub>5</sub> layers with a root-mean-square roughness of 1.5 nm can be synthesized. Further extending the MnSe deposition time results in the growth of uniform rock-salt structured α-MnSe(111) layers with a thickness of up to 8 nm and a narrow full width at half-maximum of 0.35° in MnSe(222) XRD rocking curves. This report presents a unique approach for the growth of uniform and single-crystalline Mn<sub>2</sub>In<sub>2</sub>Se<sub>5</sub> vdW layers using MBE and potentially opens a pathway for synthesis of ternary vdW chalcogenides by intercalation of new atomic species in binary vdW chalcogenides.</p>","PeriodicalId":34,"journal":{"name":"Crystal Growth & Design","volume":"25 8","pages":"2476–2483 2476–2483"},"PeriodicalIF":3.2,"publicationDate":"2025-04-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143832797","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
{"title":"High-Transmittance Nb-Doped Vanadium Dioxide Thin Films: Crystal Structure Evolution and Thermochromic Characteristics","authors":"Zhijie Deng, Xinguo Ma*, Youyou Guo, Changcun Han* and Mian Jiang, ","doi":"10.1021/acs.cgd.5c0003910.1021/acs.cgd.5c00039","DOIUrl":"https://doi.org/10.1021/acs.cgd.5c00039https://doi.org/10.1021/acs.cgd.5c00039","url":null,"abstract":"<p >Utilizing VO<sub>2</sub> thermochromic materials to construct smart energy-saving windows is an arduous point in current science research. Herein, the polymer-assisted solution method prepared ultrathin Nb-doped VO<sub>2</sub> films with diverse doping concentrations. Subsequently, an examination was carried out to investigate the crystal structure, and first-principles further explored the mechanism underlying the reduction of the phase transition temperature (<i>T</i><sub>c</sub>). The results suggest that the electronic doping and strain effects caused by adding Nb ions in the VO<sub>2</sub> crystal lattice cause a decline in the phase transition temperature and a growth in the optical properties. Upon the amount of Nb doping attaining 6 atom %, the <i>T</i><sub>c</sub> of the VO<sub>2</sub> films becomes 28.5 °C, approaching room temperature. Meanwhile, the maximum transmittance in the visible region (<i>T</i><sub>vis</sub>) is 70.1%, and the direct sunlight transmittance (<i>T</i><sub>sol</sub>) is 60.6%. The morphology test showed that the prepared films are well-crystallized. XPS spectral analysis reveals the relationship between the V-ion valence transition by doping Nb and the crystal phase transition. First-principles calculations show that the addition of Nb ions changes the original bond length of the crystal and triggers lattice distortion of intrinsic VO<sub>2</sub>. The band gap of monoclinic crystalline VO<sub>2</sub> is lessened. The formation energies of the two crystallographic systems before doping are larger. The formation energy difference is reduced upon doping, and <i>T</i><sub>c</sub> is further reduced. These results are consistent with the experimental results. The high performance of the films illustrates their great possibilities for application in the domain of optical thin films.</p>","PeriodicalId":34,"journal":{"name":"Crystal Growth & Design","volume":"25 8","pages":"2518–2528 2518–2528"},"PeriodicalIF":3.2,"publicationDate":"2025-04-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143832661","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Crystal Growth & DesignPub Date : 2025-04-02DOI: 10.1021/acs.cgd.5c0004710.1021/acs.cgd.5c00047
Kai Liu, Qingyi Zhang, Chengwei Wang, Lei Wang and Feng Chen*,
{"title":"Dual Shielding Balanced Stable Photoluminescence and High Photoresponsivity in MAPbX3–MAPbBrnX3–n@PbBr(OH) Core–Shell Single Crystals","authors":"Kai Liu, Qingyi Zhang, Chengwei Wang, Lei Wang and Feng Chen*, ","doi":"10.1021/acs.cgd.5c0004710.1021/acs.cgd.5c00047","DOIUrl":"https://doi.org/10.1021/acs.cgd.5c00047https://doi.org/10.1021/acs.cgd.5c00047","url":null,"abstract":"<p >Organic–inorganic lead halide perovskite (MAPbX<sub>3</sub>, X = Cl, Br, I) single crystals exhibit superior optoelectrical and physical characteristics and have been developed in various optical and electrical applications. However, the poor stability against moisture and light remains the most critical demerit of perovskite materials. In this work, light- and waterproof MAPbBr<sub>3</sub>-MAPbBr<sub>3</sub>@PbBr(OH) core–shell single crystals were successfully synthesized by surface engineering-induced transformation from MAPbBr<sub>3</sub> to MAPbBr<sub>3</sub>@PbBr(OH). In addition, an in situ electrode preparation method was developed to construct the Ag/MAPbBr<sub>3</sub>-MAPbBr<sub>3</sub>@PbBr(OH)/Ag structure during the crystal growing process. The thickness-adjustable MAPbBr<sub>3</sub>@PbBr(OH) shell can present dual shielding effects and not only sustains the MAPbBr<sub>3</sub> single crystal core with the highest responsivity of 31 mA W<sup>1–</sup>, response time ∼47 ms, and a detection rate of 4.8 × 10<sup>11</sup> Jones but also achieves the embedded MAPbBr<sub>3</sub> nanocrystal with bright photoluminescence (quantum yield of 56.1%). Moreover, the similar MAPbCl<sub>3</sub>-MAPbBr<sub><i>n</i></sub>Cl<sub>3–<i>n</i></sub>@PbBr(OH) and MAPbI<sub>3</sub>-MAPbBr<sub><i>n</i></sub>I<sub>3–<i>n</i></sub>@PbBr(OH) core–shell single crystals have been prepared, which also exhibit excellent photoresponsivity and high emission. This work provides an effective strategy for the fabrication of high-performance and environmentally stable photodetectors.</p>","PeriodicalId":34,"journal":{"name":"Crystal Growth & Design","volume":"25 8","pages":"2552–2560 2552–2560"},"PeriodicalIF":3.2,"publicationDate":"2025-04-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143832550","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Crystal Growth & DesignPub Date : 2025-04-02DOI: 10.1021/acs.cgd.5c0004510.1021/acs.cgd.5c00045
Nazir Ud Din Mir, Ujjwal Kumar and Shyam Biswas*,
{"title":"A Zr(IV) Metal–Organic Framework for Fluorometric Detection of Pesticide Imidacloprid and Anticonvulsant Drug Carbamazepine in Environmental Water and Biological Fluids","authors":"Nazir Ud Din Mir, Ujjwal Kumar and Shyam Biswas*, ","doi":"10.1021/acs.cgd.5c0004510.1021/acs.cgd.5c00045","DOIUrl":"https://doi.org/10.1021/acs.cgd.5c00045https://doi.org/10.1021/acs.cgd.5c00045","url":null,"abstract":"<p >In today’s world, food security and safety are growing concerns. Various insecticides, medications, and fertilizer additives are used to harvest foodstuffs. Some of these are extremely harmful to both humans and the environment. Consequently, it is essential to know their existence in food and environmental water and measure their concentrations. A furan-2-carboxamide functionalized, reusable, nanoscale, and sustainable Zr(IV) metal–organic framework (MOF) named <b>1</b> was developed here to address these kinds of problems. The porous framework (<i>S</i><sub>BET</sub> = 609 m<sup>2</sup> g<sup>–1</sup>) was synthesized, characterized, and then used for fast and selective fluorescence sensing of the imidacloprid pesticide and the widely used anticonvulsant drug carbamazepine in the aqueous medium through turn-off fluorescence responses, with a limit of detection values of 1.6 and 0.96 nM for imidacloprid and carbamazepine, respectively. It can detect them within a few seconds (5 s) of their addition. These detection limits are lower than those of any previously reported sensors for these analytes. The probe offers high reusability, selectivity, and a very short response time. Moreover, effective sensing of the analytes was achieved in body fluids (carbamazepine), different fruits and vegetables, soil samples (imidacloprid), environmental water, and across various pH levels. A systematic investigation, supported by proper instrumental techniques, was conducted to understand the mechanisms behind both sensing events. The inner filter effect (IFE) was found to be responsible for both imidacloprid and carbamazepine sensing.</p>","PeriodicalId":34,"journal":{"name":"Crystal Growth & Design","volume":"25 8","pages":"2540–2551 2540–2551"},"PeriodicalIF":3.2,"publicationDate":"2025-04-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143832577","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Crystal Growth & DesignPub Date : 2025-04-01DOI: 10.1021/acs.cgd.5c0011810.1021/acs.cgd.5c00118
Xin-Feng Li, Ren-He Zhou, Qiang Liu, Jingyi Xiao, Liang Zhao, Tao Liu* and Yin-Shan Meng*,
{"title":"Realizing the Multi-Step Spin Crossover in Two-Dimensional Cyano-Bridged {WVFeII} Assemblies","authors":"Xin-Feng Li, Ren-He Zhou, Qiang Liu, Jingyi Xiao, Liang Zhao, Tao Liu* and Yin-Shan Meng*, ","doi":"10.1021/acs.cgd.5c0011810.1021/acs.cgd.5c00118","DOIUrl":"https://doi.org/10.1021/acs.cgd.5c00118https://doi.org/10.1021/acs.cgd.5c00118","url":null,"abstract":"<p >Spin crossover (SCO) materials constructed by polycyanidometallate building units have garnered significant attention in high-density information storage and multiswitch applications, owing to their flexible molecular geometry and diverse physical properties. However, it is challenging to obtain two-dimensional (2D) complexes with multi-step spin transitions by using octacyanometallic building units. In this work, a pair of 2D cyano-bridged {W<sup>V</sup>Fe<sup>II</sup>} assemblies, namely {[Fe<sup>II</sup>(Pdpi)<sub>4</sub>][W<sup>V</sup>(CN)<sub>8</sub>]} (<b>1</b>) and {[Fe<sup>II</sup>(Pepi)<sub>4</sub>][W<sup>V</sup>(CN)<sub>8</sub>]} (<b>2</b>) (Pdpi = 1-[4-(2-phenyldiazenyl)phenyl]-1<i>H</i>-imidazole, Pepi = 1-[4-(2-phenylethenyl)phenyl]-1<i>H</i>-imidazole), was obtained by combining octacyanotungstate building blocks with Fe<sup>II</sup> ions in the presence of imidazole derivative ancillary ligands. Variable-temperature crystal structures and magnetic measurements reveal that both complexes exhibit incomplete two-step SCO behaviors with distinct transition ratios, as confirmed by temperature-dependent UV–vis spectra. Furthermore, both complexes at low temperatures possess shaped hysteresis and light-induced excited spin state trapping (LIESST) upon 808 nm irradiation. Thus, employing polycyanidometallate building units can be an effective strategy to synthesize 2D layered materials with cooperative multi-step transitions.</p>","PeriodicalId":34,"journal":{"name":"Crystal Growth & Design","volume":"25 8","pages":"2631–2638 2631–2638"},"PeriodicalIF":3.2,"publicationDate":"2025-04-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143832791","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Crystal Growth & DesignPub Date : 2025-04-01DOI: 10.1021/acs.cgd.5c0019210.1021/acs.cgd.5c00192
Yenda Cotoarbă, Otto Todor-Boer and Ioan Botiz*,
{"title":"Crystals of Nonfullerene Acceptors Generated by Rich Exposure to Solvent Vapors","authors":"Yenda Cotoarbă, Otto Todor-Boer and Ioan Botiz*, ","doi":"10.1021/acs.cgd.5c0019210.1021/acs.cgd.5c00192","DOIUrl":"https://doi.org/10.1021/acs.cgd.5c00192https://doi.org/10.1021/acs.cgd.5c00192","url":null,"abstract":"<p >In present day, nonfullerene acceptors play a significant role in the fabrication of various energy devices, with their optoelectronic properties being highly dependent on the molecular arrangements at nano- and microscales. In this work, we report on the fabrication of novel (single) crystals of Y6 and Y12 nonfullerene acceptors by exposing the latter to generous amounts of solvent vapors, which in turn favors nucleation and growth of crystals at various, yet highly controlled solvent evaporation rates. Fabricated crystals display various shapes and sizes, exhibit puzzling absorbance properties, and could potentially be employed in the field of optoelectronic devices, including organic field-effect transistors.</p>","PeriodicalId":34,"journal":{"name":"Crystal Growth & Design","volume":"25 8","pages":"2337–2346 2337–2346"},"PeriodicalIF":3.2,"publicationDate":"2025-04-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143832919","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Crystal Growth & DesignPub Date : 2025-04-01DOI: 10.1021/acs.cgd.5c0003810.1021/acs.cgd.5c00038
Jinkang Ma, Kai Xu, Yumeng Zhai, Fanghao Xuan, Xiaoyu Feng, Kaiwen Hu, Degao Zhong, Lifeng Cao* and Bing Teng*,
{"title":"Structural Design and Characterization of NLO Crystals Containing Alkoxy Chalcone Derivatives with High SHG Efficiency","authors":"Jinkang Ma, Kai Xu, Yumeng Zhai, Fanghao Xuan, Xiaoyu Feng, Kaiwen Hu, Degao Zhong, Lifeng Cao* and Bing Teng*, ","doi":"10.1021/acs.cgd.5c0003810.1021/acs.cgd.5c00038","DOIUrl":"https://doi.org/10.1021/acs.cgd.5c00038https://doi.org/10.1021/acs.cgd.5c00038","url":null,"abstract":"<p >By changing the position of the methoxy functional group in the chalcone molecule, a type of chalcone organic nonlinear crystals of DMPE (C<sub>18</sub>H<sub>18</sub>O<sub>3</sub>) and 3-DMPE (C<sub>18</sub>H<sub>18</sub>O<sub>3</sub>) was successfully synthesized, and high-quality crystals were grown by the solution method. The structural, optical, thermal, and dielectric properties of these crystals were comprehensively analyzed. First-principles calculations and experimental measurements revealed that DMPE exhibits superior second harmonic generation (SHG) efficiency compared to 3-DMPE, which is attributed to its molecular packing arrangement and charge transfer. HOMO–LUMO gap analysis indicated a smaller gap for DMPE (3.84 eV) compared with 3-DMPE (3.91 eV), making DMPE more responsive to external excitations. The band structures and density of states calculations confirmed the contributions of π-conjugated systems and electron-donating groups to the nonlinear polarization. Additionally, DMPE demonstrated a higher thermal stability (melting point of 109.8 °C) and better dielectric properties, highlighting its potential for advanced optoelectronic applications.</p>","PeriodicalId":34,"journal":{"name":"Crystal Growth & Design","volume":"25 8","pages":"2529–2539 2529–2539"},"PeriodicalIF":3.2,"publicationDate":"2025-04-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143832723","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}