Crystal Growth & Design最新文献

筛选
英文 中文
Realizing the Multi-Step Spin Crossover in Two-Dimensional Cyano-Bridged {WVFeII} Assemblies 二维氰桥接{WVFeII}组件多步自旋交叉的实现
IF 3.2 2区 化学
Crystal Growth & Design Pub Date : 2025-04-01 DOI: 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,&nbsp;Ren-He Zhou,&nbsp;Qiang Liu,&nbsp;Jingyi Xiao,&nbsp;Liang Zhao,&nbsp;Tao Liu* and Yin-Shan Meng*,&nbsp;","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}
引用次数: 0
Crystals of Nonfullerene Acceptors Generated by Rich Exposure to Solvent Vapors 大量暴露于溶剂蒸气产生的非富勒烯受体晶体
IF 3.2 2区 化学
Crystal Growth & Design Pub Date : 2025-04-01 DOI: 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,&nbsp;Otto Todor-Boer and Ioan Botiz*,&nbsp;","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}
引用次数: 0
Structural Design and Characterization of NLO Crystals Containing Alkoxy Chalcone Derivatives with High SHG Efficiency 含烷氧基查尔酮衍生物的高SHG效率NLO晶体结构设计与表征
IF 3.2 2区 化学
Crystal Growth & Design Pub Date : 2025-04-01 DOI: 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,&nbsp;Kai Xu,&nbsp;Yumeng Zhai,&nbsp;Fanghao Xuan,&nbsp;Xiaoyu Feng,&nbsp;Kaiwen Hu,&nbsp;Degao Zhong,&nbsp;Lifeng Cao* and Bing Teng*,&nbsp;","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}
引用次数: 0
Synthesis and Characterizations of Two-Dimensional Rare-Earth Magnetic Compounds RE2O2CN2 (RE = Nd, Dy, Gd) with a Frustrated Triangular Spin–Lattice 具有受挫三角自旋晶格的二维稀土磁性化合物RE2O2CN2 (RE = Nd, Dy, Gd)的合成与表征
IF 3.2 2区 化学
Crystal Growth & Design Pub Date : 2025-04-01 DOI: 10.1021/acs.cgd.4c0167010.1021/acs.cgd.4c01670
Yun Lv, Yanhong Wang, Yaling Dou, Ang Li, Jinkui Tang, Olga S. Volkova, Alexander N. Vasiliev and Hongcheng Lu*, 
{"title":"Synthesis and Characterizations of Two-Dimensional Rare-Earth Magnetic Compounds RE2O2CN2 (RE = Nd, Dy, Gd) with a Frustrated Triangular Spin–Lattice","authors":"Yun Lv,&nbsp;Yanhong Wang,&nbsp;Yaling Dou,&nbsp;Ang Li,&nbsp;Jinkui Tang,&nbsp;Olga S. Volkova,&nbsp;Alexander N. Vasiliev and Hongcheng Lu*,&nbsp;","doi":"10.1021/acs.cgd.4c0167010.1021/acs.cgd.4c01670","DOIUrl":"https://doi.org/10.1021/acs.cgd.4c01670https://doi.org/10.1021/acs.cgd.4c01670","url":null,"abstract":"<p >We report the synthesis and magnetic properties of three rare-earth magnetic compounds RE<sub>2</sub>O<sub>2</sub>CN<sub>2</sub> (RE = Nd, Dy, Gd) with a frustrated triangular spin–lattice, as well as their thermal stability and Fourier transform infrared (FTIR) spectroscopy. The magnetic susceptibility results show paramagnetic behavior with no long-range order (LRO) down to 2 K in Nd<sub>2</sub>O<sub>2</sub>CN<sub>2</sub> and Dy<sub>2</sub>O<sub>2</sub>CN<sub>2</sub> due to spin frustration, which are further confirmed by the specific heat measurements, despite the large Curie–Weiss temperature for strong intralayer interaction through the RE–O–RE pathway (RE = Nd, Dy). While Gd<sub>2</sub>O<sub>2</sub>CN<sub>2</sub> with a large spin exhibits LRO at 2.7 K, which should be caused by the non-negligible interlayer interactions. The field-dependent magnetization curves show a linear increase up to 7 T for Nd<sub>2</sub>O<sub>2</sub>CN<sub>2</sub> and Gd<sub>2</sub>O<sub>2</sub>CN<sub>2</sub>, which are far from their saturation. While the magnetization of Dy<sub>2</sub>O<sub>2</sub>CN<sub>2</sub> increases linearly below 3 T, then slowly increases to saturation, and the magnetization value is 6.62 μ<sub>B</sub> at 7 T. Our work provides promising magnetic triangular lattice systems to further investigate frustration and quantum magnetism in rare-earth magnetic systems.</p>","PeriodicalId":34,"journal":{"name":"Crystal Growth & Design","volume":"25 8","pages":"2446–2455 2446–2455"},"PeriodicalIF":3.2,"publicationDate":"2025-04-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143832724","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}
引用次数: 0
Investigating Cooperative Reactivity in Photomechanical Crystals Using First-Principles Density Functional Theory 利用第一性原理密度泛函理论研究光刻晶体的协同反应性
IF 3.2 2区 化学
Crystal Growth & Design Pub Date : 2025-04-01 DOI: 10.1021/acs.cgd.5c0007110.1021/acs.cgd.5c00071
Cody J. Perry,  and , Gregory J. O. Beran*, 
{"title":"Investigating Cooperative Reactivity in Photomechanical Crystals Using First-Principles Density Functional Theory","authors":"Cody J. Perry,&nbsp; and ,&nbsp;Gregory J. O. Beran*,&nbsp;","doi":"10.1021/acs.cgd.5c0007110.1021/acs.cgd.5c00071","DOIUrl":"https://doi.org/10.1021/acs.cgd.5c00071https://doi.org/10.1021/acs.cgd.5c00071","url":null,"abstract":"<p >Organic photomechanical crystals convert light into mechanical work via molecular photochemical reactions. Density functional theory (DFT) calculations have proved useful for rationalizing the observed photomechanical response properties and establishing design principles in these materials. However, recent DFT studies have focused on idealized crystals that react completely and instantaneously, while real-world crystals exhibit a variety of reaction kinetics, cooperativity, and other more complex behaviors. To obtain insights into how the photomechanical response differs in partially reacted crystals and the role of thermodynamic cooperativity, the present study models stepwise reactions for five different photomechanical crystals, ranging from photodimerizations of anthracene and cinnamaldehyde malonitrile derivatives to photochemical ring-closing reactions of diarylethenes. Although the details differ across the five systems, the DFT models find that all five crystals exhibit some degree of thermodynamic reaction cooperativity and that the work densities obtained from partially reacted crystals can be substantially smaller compared to those from fully reacted crystals. These behaviors are rationalized based on the atomistic structures of the materials, and the experimental implications of the findings are discussed.</p>","PeriodicalId":34,"journal":{"name":"Crystal Growth & Design","volume":"25 8","pages":"2561–2571 2561–2571"},"PeriodicalIF":3.2,"publicationDate":"2025-04-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143832755","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}
引用次数: 0
Surface Effect of Small Nanocrystals on the Accuracy of Structural Parameters Obtained by Pair Distribution Function Analysis 小纳米晶体表面效应对偶分布函数分析所得结构参数精度的影响
IF 3.2 2区 化学
Crystal Growth & Design Pub Date : 2025-04-01 DOI: 10.1021/acs.cgd.4c0149510.1021/acs.cgd.4c01495
Merdan Batyrow,  and , Hande Öztürk*, 
{"title":"Surface Effect of Small Nanocrystals on the Accuracy of Structural Parameters Obtained by Pair Distribution Function Analysis","authors":"Merdan Batyrow,&nbsp; and ,&nbsp;Hande Öztürk*,&nbsp;","doi":"10.1021/acs.cgd.4c0149510.1021/acs.cgd.4c01495","DOIUrl":"https://doi.org/10.1021/acs.cgd.4c01495https://doi.org/10.1021/acs.cgd.4c01495","url":null,"abstract":"<p >The effect of the nanocrystal surface on the accuracy of average lattice parameters, crystal sizes, and mean square atom displacements (MSDs) obtained from pair distribution function (PDF) analysis of powder X-ray diffraction is investigated. A computational workflow is developed where atomistic models of gold nanocrystals with sizes between 5 and 30 nm are created by molecular dynamics simulations, diffraction data sets are computed by the Debye scattering equation over a temperature interval of 0–300 K, and PDF refinement is performed on the diffraction data by the DiffpyCMI algorithm. The accuracy of refined parameters is evaluated against real space calculations performed directly on the atomic coordinates. Results show that the performance of PDF refinement on diffraction data is temperature-dependent, and higher temperatures favor improved accuracy in refined lattice parameters, crystal sizes, and dynamic mean square atom displacements. The surface structure of nanocrystals leads to underestimated crystallographic parameters with up to 0.16, 6.6, and 15% deviation from the true lattice parameters, crystal size, and MSDs, respectively, for 5 nm gold nanocrystals at 0 K. However, with increasing crystal size and temperature, all deviations diminish such that for 30 nm gold nanocrystals at 300 K, they are calculated as 0.021, 1.67, and 11.16%.</p><p >A benchmark analysis of pair distribution function (PDF) refinement of X-ray diffraction data from small (5−30 nm) gold nanocrystalline powders over a temperature interval of 0−300 K is provided. The accuracy of refined crystallographic parameters, i.e., lattice parameters, crystal sizes, and mean square atom displacements, is shown to degrade with a decreasing nanocrystal size and temperature.</p>","PeriodicalId":34,"journal":{"name":"Crystal Growth & Design","volume":"25 8","pages":"2376–2391 2376–2391"},"PeriodicalIF":3.2,"publicationDate":"2025-04-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.acs.org/doi/epdf/10.1021/acs.cgd.4c01495","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143832722","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}
引用次数: 0
Mechanochemistry for the Sustainable Synthesis of Organic Hole Transport Materials in Perovskite Solar Cells 钙钛矿太阳能电池中有机空穴传输材料可持续合成的机械化学研究
IF 3.2 2区 化学
Crystal Growth & Design Pub Date : 2025-03-31 DOI: 10.1021/acs.cgd.4c0152310.1021/acs.cgd.4c01523
Bhausaheb Dhokale*, Cavit Eyövge, Jędrzej Winczewski, Wesam A. Ali, Zena Younes, Hector H. Hernandez, Liang Li, Praveen B. Managutti, Tamador Alkhidir, Dinesh Shetty, Han Gardeniers, Arturo Susarrey-Arce* and Sharmarke Mohamed*, 
{"title":"Mechanochemistry for the Sustainable Synthesis of Organic Hole Transport Materials in Perovskite Solar Cells","authors":"Bhausaheb Dhokale*,&nbsp;Cavit Eyövge,&nbsp;Jędrzej Winczewski,&nbsp;Wesam A. Ali,&nbsp;Zena Younes,&nbsp;Hector H. Hernandez,&nbsp;Liang Li,&nbsp;Praveen B. Managutti,&nbsp;Tamador Alkhidir,&nbsp;Dinesh Shetty,&nbsp;Han Gardeniers,&nbsp;Arturo Susarrey-Arce* and Sharmarke Mohamed*,&nbsp;","doi":"10.1021/acs.cgd.4c0152310.1021/acs.cgd.4c01523","DOIUrl":"https://doi.org/10.1021/acs.cgd.4c01523https://doi.org/10.1021/acs.cgd.4c01523","url":null,"abstract":"<p >Mechanochemical coupling reactions are typically single-site events that are thermally driven, require an inert atmosphere, and are kinetically slow under ball milling conditions. Here, we demonstrate the rapid 4-fold single-pot mechanochemical C–N coupling of tetrabromopyrene and phenothiazine leading to a novel pyrene-phenothiazine (PYR–PTZ) molecule that is shown to be an effective hole-transport material (HTM) in a perovskite solar cell (PSC). When compared to previously reported mechanochemical C–N coupling reactions, the mechanosynthesis of PYR–PTZ is achieved in just 99 min of ball-milling under ambient conditions without a glovebox or the need for external heating. This represents an advance over previous methods for the synthesis of HTMs and opens new avenues for exploring the discovery of other organic HTMs for PSC applications. The photophysics, crystal structure, and electron transport properties of the novel HTM have been characterized using a combination of experimental and density functional theory methods. In an encapsulated PSC, the photoconversion efficiency of PYR–PTZ is comparable to that of the widely used spiro-MeOTAD molecule, but the stability of PYR–PTZ is superior in a naked PSC after 4 weeks. This work demonstrates the value of mechanochemistry in the sustainable synthesis of new organic HTMs at significantly reduced costs, opening up new opportunities for mechanochemistry in optoelectronics.</p><p >This work reports the mechanosynthesis, photophysics, and application of a novel organic pyrene-phenothiazine (PYR–PTZ) hole transport material in perovskite solar cells (PSCs). PYR–PTZ exhibits superior stability and comparable photoconversion efficiency when used as a hole-transport layer in perovskite solar cells when compared to the commonly used spiro-MeOTAD molecule.</p>","PeriodicalId":34,"journal":{"name":"Crystal Growth & Design","volume":"25 8","pages":"2402–2408 2402–2408"},"PeriodicalIF":3.2,"publicationDate":"2025-03-31","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.acs.org/doi/epdf/10.1021/acs.cgd.4c01523","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143832573","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}
引用次数: 0
Caprolactam Cocrystals: Bridging Virtual Screening to Experimental Solid-State Forms and Stability 己内酰胺共晶:桥接虚拟筛选实验固态形式和稳定性
IF 3.2 2区 化学
Crystal Growth & Design Pub Date : 2025-03-31 DOI: 10.1021/acs.cgd.5c0015610.1021/acs.cgd.5c00156
Tom L. Petrick, Alexander Hubmann and Doris E. Braun*, 
{"title":"Caprolactam Cocrystals: Bridging Virtual Screening to Experimental Solid-State Forms and Stability","authors":"Tom L. Petrick,&nbsp;Alexander Hubmann and Doris E. Braun*,&nbsp;","doi":"10.1021/acs.cgd.5c0015610.1021/acs.cgd.5c00156","DOIUrl":"https://doi.org/10.1021/acs.cgd.5c00156https://doi.org/10.1021/acs.cgd.5c00156","url":null,"abstract":"<p >This study revisits and expands the field of lactam cocrystals to include additional structural analogues of sulfonamides and evaluates the potential of virtual screening methods. Cocrystallization of lactams is driven by both lactam–lactam and lactam–API interactions. Four cocrystals, <b>SA/CL</b><sub><b>CC</b></sub>, <b>SG/CL</b><sub><b>CC</b></sub>, <b>DDS/CL</b><sub><b>CC-I</b></sub>, and <b>DDS/CL</b><sub><b>CC-II</b></sub>, were experimentally produced, including two novel ones, <b>SG/CL</b><sub><b>CC</b></sub> and <b>DDS/CL</b><sub><b>CC-II</b></sub>. The structures of the new multicomponent phases were successfully solved using powder X-ray diffraction data complemented by DFT-<i>d</i> calculations. Calorimetric analysis confirmed that <b>DDS/CL</b><sub><b>CC-II</b></sub> is the high-temperature polymorph and is enantiotropically related to <b>DDS/CL</b><sub><b>CC-I</b></sub>. Virtual screening methods, including molecular complementarity, multicomponent hydrogen-bond propensity, and molecular electrostatic potential maps, demonstrated utility but were limited by the molecular properties of the chosen coformer class. Crystal structure prediction on the other hand proved to be the most reliable computational approach, successfully identifying cocrystallization outcomes in all three systems and matching the experimental 1:1 cocrystal structures with computationally generated ones. The experimental investigations revealed that cocrystallization could reduce, but not completely prevent, the sublimation tendency of ε-caprolactam. Solubility tests showed no improvement in API solubility, as the cocrystals disintegrated into their individual components within the shortest time of contact with water. Thus, this work sheds light on lactam cocrystallization, highlighting the strengths and limitations of current predictive approaches, as well as the challenges that need to be addressed in experimental work.</p><p >This study highlights the potential of hydroxyl, carboxylic acid, and sulfonamide groups in forming cocrystals with lactams, driven by both lactam−lactam and lactam-API interactions. Although some virtual screening methods were limited by the molecular properties of the coformer, crystal structure prediction proved to be the most reliable approach. Experimental methods, such as slurry, grinding, and hot-melt extrusion, successfully yielded novel cocrystals, including a cocrystal polymorph.</p>","PeriodicalId":34,"journal":{"name":"Crystal Growth & Design","volume":"25 8","pages":"2657–2673 2657–2673"},"PeriodicalIF":3.2,"publicationDate":"2025-03-31","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.acs.org/doi/epdf/10.1021/acs.cgd.5c00156","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143832572","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}
引用次数: 0
Special Issue: Celebrating Mike Ward’s Contributions to Molecular Crystal Growth and Engineering 特刊:庆祝迈克·沃德对分子晶体生长和工程的贡献
IF 3.2 2区 化学
Crystal Growth & Design Pub Date : 2025-03-31 DOI: 10.1021/acs.cgd.5c0022510.1021/acs.cgd.5c00225
Stephanie S. Lee*,  and , Bart Kahr*, 
{"title":"Special Issue: Celebrating Mike Ward’s Contributions to Molecular Crystal Growth and Engineering","authors":"Stephanie S. Lee*,&nbsp; and ,&nbsp;Bart Kahr*,&nbsp;","doi":"10.1021/acs.cgd.5c0022510.1021/acs.cgd.5c00225","DOIUrl":"https://doi.org/10.1021/acs.cgd.5c00225https://doi.org/10.1021/acs.cgd.5c00225","url":null,"abstract":"","PeriodicalId":34,"journal":{"name":"Crystal Growth & Design","volume":"25 8","pages":"2325–2329 2325–2329"},"PeriodicalIF":3.2,"publicationDate":"2025-03-31","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143832569","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}
引用次数: 0
Cocrystal Formation Prediction: Hybrid GIN-Mordred Model Outperforms DFT-Based Methods 共晶形成预测:混合GIN-Mordred模型优于基于dft的方法
IF 3.2 2区 化学
Crystal Growth & Design Pub Date : 2025-03-28 DOI: 10.1021/acs.cgd.5c0034710.1021/acs.cgd.5c00347
Mohammad Amin Ghanavati,  and , Sohrab Rohani*, 
{"title":"Cocrystal Formation Prediction: Hybrid GIN-Mordred Model Outperforms DFT-Based Methods","authors":"Mohammad Amin Ghanavati,&nbsp; and ,&nbsp;Sohrab Rohani*,&nbsp;","doi":"10.1021/acs.cgd.5c0034710.1021/acs.cgd.5c00347","DOIUrl":"https://doi.org/10.1021/acs.cgd.5c00347https://doi.org/10.1021/acs.cgd.5c00347","url":null,"abstract":"<p >Cocrystals offer significant potential across various industries, especially pharmaceuticals, by addressing the poor solubility of new drug candidates. However, traditional experimental screening for cocrystal formation is expensive and time-consuming, highlighting the need for predictive models. In this study, we compared four cocrystal prediction approaches: two deep learning (DL) models based on DFT-driven data (PointNet for electrostatic potential (ESP) maps and a novel LSTM for sequential hydrogen bond parameters), a novel hybrid model combining graph isomorphism networks (GIN) with Mordred descriptors, and the empirical Hydrogen Bond Energy (HBE) method. To perform this comparison, we compiled and carried out DFT calculations for 14,790 molecules (7395 pairs of successful and unsuccessful cocrystals). Notably, the GIN-Mordred model outperformed all other methods, achieving the highest balanced accuracy (BACC: 0.916), F1-score (0.956), recall (0.932), and AUC (0.97), with superior segregation performance in distinguishing between cocrystallization outcomes. Importantly, the GIN-Mordred model does not require costly DFT calculations, demonstrating that a combination of graph-based and descriptor-based molecular representation provides an efficient and accurate alternative for cocrystal prediction. This model significantly streamlines the process of tuning the physicochemical properties of crystalline materials for various applications.</p>","PeriodicalId":34,"journal":{"name":"Crystal Growth & Design","volume":"25 8","pages":"2717–2729 2717–2729"},"PeriodicalIF":3.2,"publicationDate":"2025-03-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143833103","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}
引用次数: 0
0
×
引用
GB/T 7714-2015
复制
MLA
复制
APA
复制
导出至
BibTeX EndNote RefMan NoteFirst NoteExpress
×
提示
您的信息不完整,为了账户安全,请先补充。
现在去补充
×
提示
您因"违规操作"
具体请查看互助需知
我知道了
×
提示
确定
请完成安全验证×
相关产品
×
本文献相关产品
联系我们:info@booksci.cn Book学术提供免费学术资源搜索服务,方便国内外学者检索中英文文献。致力于提供最便捷和优质的服务体验。 Copyright © 2023 布克学术 All rights reserved.
京ICP备2023020795号-1
ghs 京公网安备 11010802042870号
Book学术文献互助
Book学术文献互助群
群 号:481959085
Book学术官方微信