Crystal Growth & Design最新文献_第9页

Exploring the Self-Assembly of a Fully Protected l-Dopa from Different Organic Solvents and the Relationship Between Gel and Crystal Structures 探索不同有机溶剂中完全保护的 l-Dopa 的自组装以及凝胶和晶体结构之间的关系

IF 3.2 2区化学

Crystal Growth & Design Pub Date : 2024-11-08 DOI: 10.1021/acs.cgd.4c0124410.1021/acs.cgd.4c01244

Fabia Cenciarelli, Claudia Tomasini, Simone d’Agostino* and Demetra Giuri*,

引用次数: 0

Formal Metal-Dependent (M = Pt, Pd) Switching between Arene π-Hole and σ-(Te)-Hole in the Arenetellurium(II) Noncovalent Binding 阿伦碲(II)非共价结合中烯丙基π-孔和σ-(Te)-孔之间的形式金属依赖性（M = Pt、Pd）转换

IF 3.2 2区化学

Crystal Growth & Design Pub Date : 2024-11-07 DOI: 10.1021/acs.cgd.4c0110410.1021/acs.cgd.4c01104

Anton V. Rozhkov*, Sergi Burguera, Antonio Frontera and Vadim Yu. Kukushkin*,

{"title":"Formal Metal-Dependent (M = Pt, Pd) Switching between Arene π-Hole and σ-(Te)-Hole in the Arenetellurium(II) Noncovalent Binding","authors":"Anton V. Rozhkov*, Sergi Burguera, Antonio Frontera and Vadim Yu. Kukushkin*, ","doi":"10.1021/acs.cgd.4c0110410.1021/acs.cgd.4c01104","DOIUrl":"https://doi.org/10.1021/acs.cgd.4c01104https://doi.org/10.1021/acs.cgd.4c01104","url":null,"abstract":"The diketonate complexes M(acac)2 (M = Pd (1), Pt (2)) were cocrystallized with bis(perfluoropyridin-4-yl)tellane (PyF2Te). Single-crystal X-ray studies of the resulting adducts revealed that the binding mode and stoichiometry between the coformers dramatically depend on the identity of metal sites. Pd(acac)2 formed adduct 13·(PyF2Te)2 where Te···Cacac and πhole···Pd noncovalent interactions were detected. In contrast to 1, Pt(acac)2 formed adduct 2·PyF2Te where the Te···Pt metal-involving chalcogen bond was observed. Various DFT methods, including the calculation of fully optimized dimeric assemblies and their mutated dimers, allowed for a detailed examination of the corresponding metal-involving noncovalent interactions. Our findings support the notion that metal-involving interactions are the primary structure-determining factors, and the formal transition to the Te···Pt chalcogen bond can be attributed to the increased dz2-nucleophilicity of the platinum atom compared to the palladium site.","PeriodicalId":34,"journal":{"name":"Crystal Growth & Design","volume":"24 22","pages":"9581–9589 9581–9589"},"PeriodicalIF":3.2,"publicationDate":"2024-11-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142671556","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

Effect of Br···O Bonding on the Chiral Assembly of Brominated Amides in the Crystalline Phase Br--O键对晶体相中溴化酰胺手性组装的影响

IF 3.2 2区化学

Crystal Growth & Design Pub Date : 2024-11-07 DOI: 10.1021/acs.cgd.4c0109210.1021/acs.cgd.4c01092

Shoko Kikkawa*, Miho Takeno, Taku Nakayama, Daiki Koike, Yuuki Saito, Masako Tashiro, Yu Aoyama, Hidemasa Hikawa and Isao Azumaya*,

{"title":"Effect of Br···O Bonding on the Chiral Assembly of Brominated Amides in the Crystalline Phase","authors":"Shoko Kikkawa*, Miho Takeno, Taku Nakayama, Daiki Koike, Yuuki Saito, Masako Tashiro, Yu Aoyama, Hidemasa Hikawa and Isao Azumaya*, ","doi":"10.1021/acs.cgd.4c0109210.1021/acs.cgd.4c01092","DOIUrl":"https://doi.org/10.1021/acs.cgd.4c01092https://doi.org/10.1021/acs.cgd.4c01092","url":null,"abstract":"A cyclic triamide of 2,5-dibromo-4-ethylaminobenzoic acid, which has a fixed axial chirality, was prepared in racemic and enantiopure forms. The structures of the corresponding crystals and homochiral molecular assembly formation were analyzed from the viewpoint of intermolecular interactions. Although the packing arrangements in the two types of crystals were similar, the packing difference suggested the importance of the C═O···Br–C contact for the chiral assembly. A statistical analysis of amides with the above contact revealed a correlation between the molecular assembly type (hetero- or homochiral) and the contact angle of adjacent molecules interacting through C═O···Br bonding. Specifically, in the absence of aryl groups, the O···Br–C angles closer to 180° facilitated the assembly of molecule pairs into a chiral arrangement. In contrast, the opposite trend was observed in the presence of one or more aryl groups. Furthermore, the chiral and racemic crystals displayed different preferences for the C═O···Br angle, indicating its importance in determining crystal chirality. Our approach extended the scope of the previously reported method and demonstrated its applicability to compounds with other skeletons.","PeriodicalId":34,"journal":{"name":"Crystal Growth & Design","volume":"24 22","pages":"9564–9570 9564–9570"},"PeriodicalIF":3.2,"publicationDate":"2024-11-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142671472","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

Formation of Planar π-Conjugated Sheets in Cocrystals of Bis(iodoethynyl)pyridines and Bipyrimidylalkynes: Cooperative C–H···N Hydrogen Bonds and sp-C–I···N Halogen Bonds 双(碘乙炔基)吡啶和双嘧啶炔共晶体中平面π共轭薄片的形成：C-H--N 氢键和 sp-C-I-N 卤素键的协同作用

IF 3.2 2区化学

Crystal Growth & Design Pub Date : 2024-11-07 DOI: 10.1021/acs.cgd.4c0126410.1021/acs.cgd.4c01264

Lydia B. Lang, Nathan P. Bowling and Eric Bosch*,

{"title":"Formation of Planar π-Conjugated Sheets in Cocrystals of Bis(iodoethynyl)pyridines and Bipyrimidylalkynes: Cooperative C–H···N Hydrogen Bonds and sp-C–I···N Halogen Bonds","authors":"Lydia B. Lang, Nathan P. Bowling and Eric Bosch*, ","doi":"10.1021/acs.cgd.4c0126410.1021/acs.cgd.4c01264","DOIUrl":"https://doi.org/10.1021/acs.cgd.4c01264https://doi.org/10.1021/acs.cgd.4c01264","url":null,"abstract":"The cocrystallization of the ditopic halogen bond donors 2,5-, 2,6-, 3,5-bis(iodoethynyl)pyridines with the dipyrimidyls 1,2-bis(5-pyrimidyl)ethyne and 1,4-bis(5-pyrimidyl)butadiyne is explored. The cocrystal components have complementary shapes and functional groups so that the noncovalent C–I···N halogen bonding and C–H···N hydrogen bonding interactions are complementary resulting in 1:1 cocrystals with the ditopic halogen bond accepting bipyrimidyls. The cocrystals feature π-stacked planar sheets of alternating bis(iodoalkynes) and bipyrimidyls held together in one direction by I···N halogen bonds and in the roughly orthogonal direction by pyridine–pyridine and pyrimidine–pyrimidine C–H···N hydrogen bonds.Cooperative C–H···N hydrogen bonding and sp-C–I···N halogen bonding in a series of bis(iodoalkynyl)pyridines and bipyrimidines results in the formation of planar conjugated sheets within the cocrystals.","PeriodicalId":34,"journal":{"name":"Crystal Growth & Design","volume":"24 22","pages":"9727–9734 9727–9734"},"PeriodicalIF":3.2,"publicationDate":"2024-11-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.acs.org/doi/epdf/10.1021/acs.cgd.4c01264","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142671473","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

Study on Triflumezopyrim Solid Forms: Crystal Structure Analysis and Suspension Concentrate Application Insights 关于 Triflumezopyrim 固体形式的研究：晶体结构分析和悬浮浓缩液应用启示

IF 3.2 2区化学

Crystal Growth & Design Pub Date : 2024-11-07 DOI: 10.1021/acs.cgd.4c0113410.1021/acs.cgd.4c01134

Mingxia Wang, Xiaoyan Li, Bin Zhu, Guo-Bin Ren, Ming-Hui Qi*, Zhong Li and Xiaoyong Xu*,

{"title":"Study on Triflumezopyrim Solid Forms: Crystal Structure Analysis and Suspension Concentrate Application Insights","authors":"Mingxia Wang, Xiaoyan Li, Bin Zhu, Guo-Bin Ren, Ming-Hui Qi*, Zhong Li and Xiaoyong Xu*, ","doi":"10.1021/acs.cgd.4c0113410.1021/acs.cgd.4c01134","DOIUrl":"https://doi.org/10.1021/acs.cgd.4c01134https://doi.org/10.1021/acs.cgd.4c01134","url":null,"abstract":"Polymorphism in solid molecules is increasingly recognized in the field of agriculture. Triflumezopyrim (TFM) is a pioneering mesoionic insecticide that has played a pivotal role in the control of resistant rice hoppers, yet studies of its polymorphs are scarce. This study systematically investigated the polymorphism of Triflumezopyrim, identifying four new polymorphs (Forms II–V), a hydrate (Form H), and an amorphous form. The crystal structures of Forms III, V, and H were identified by single-crystal X-ray diffraction analysis for the first time. Solubility, dissolution, and stability tests were conducted. Thermal analysis, solvent-mediated transformation experiments, and lattice energy calculations clarified the transformation relationships among the different forms, identifying Form V as the most thermodynamically stable polymorph with the lowest solubility. Furthermore, Forms I, II, V, and H were formulated as suspension concentrates, and their formulation capabilities and bioactivity were tested. Moreover, the fluorescence change of different solid polymorphs was observed. The analysis of the weak interaction in the single-crystal structure revealed that the change in the π–π packing pattern was the possible reason for the observed fluorescence change. These findings significantly enrich our understanding of the solid-state properties of Triflumezopyrim and provide substantial guidance for future processing and formulation selection.","PeriodicalId":34,"journal":{"name":"Crystal Growth & Design","volume":"24 22","pages":"9631–9648 9631–9648"},"PeriodicalIF":3.2,"publicationDate":"2024-11-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142671760","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

Formation of Planar π-Conjugated Sheets in Cocrystals of Bis(iodoethynyl)pyridines and Bipyrimidylalkynes: Cooperative C-H···N Hydrogen Bonds and sp-C-I···N Halogen Bonds. 双(碘乙炔基)吡啶和双嘧啶炔共晶体中平面π-共轭薄片的形成：C-H--N 氢键和 sp-C-I-N 卤素键的协同作用。

IF 3.2 2区化学

Crystal Growth & Design Pub Date : 2024-11-07 eCollection Date: 2024-11-20 DOI: 10.1021/acs.cgd.4c01264

Lydia B Lang, Nathan P Bowling, Eric Bosch

引用次数: 0

Topochemical Fluorination of Epitaxial Thin Films of Barium-Doped Bismuth Iron Oxyfluoride 掺钡氟化铋铁外延薄膜的表观化学氟化反应

IF 3.2 2区化学

Crystal Growth & Design Pub Date : 2024-11-07 DOI: 10.1021/acs.cgd.4c0055210.1021/acs.cgd.4c00552

Mizuho Sano, Akiko Kamigaito, Yusuke Wakayama, Kei Shigematsu, Tsukasa Katayama, Yasushi Hirose and Akira Chikamatsu*,

{"title":"Topochemical Fluorination of Epitaxial Thin Films of Barium-Doped Bismuth Iron Oxyfluoride","authors":"Mizuho Sano, Akiko Kamigaito, Yusuke Wakayama, Kei Shigematsu, Tsukasa Katayama, Yasushi Hirose and Akira Chikamatsu*, ","doi":"10.1021/acs.cgd.4c0055210.1021/acs.cgd.4c00552","DOIUrl":"https://doi.org/10.1021/acs.cgd.4c00552https://doi.org/10.1021/acs.cgd.4c00552","url":null,"abstract":"Topochemical fluorination of epitaxial transition-metal oxide thin films is one of the superior methods for producing single-crystalline transition-metal oxyfluoride thin films with fascinating physical and chemical properties. In this study, we explore the topochemical fluorinations using polyvinylidene difluoride for epitaxial thin films of Ba-doped bismuth ferrite, a multiferroic related material, at different fluorination temperatures. Epitaxial thin films of perovskite-type bismuth iron oxyfluoride (Bi0.8Ba0.2FeO2.9–xF2x) were obtained with different F contents through fluorination at 200–300 °C. Increasing the fluorination temperature to 350 °C yielded an Aurivillius-type epitaxial film with partial iron oxide byproducts. Additionally, while BiFeO3 has been proposed for various optical applications due to its visible optical bandgap (2.2–2.7 eV), we observed a further reduction in the bandgap upon fluorination: 2.0, 2.0, and 1.6 eV for the as-grown oxide, perovskite-type oxyfluoride, and Aurivillius-type oxyfluoride films with partial iron oxide byproducts, respectively. These findings demonstrate the significant influence of fluorination conditions on the crystal structure and electronic states of Ba-doped bismuth ferrite, offering a pathway for tailored tuning of its properties.","PeriodicalId":34,"journal":{"name":"Crystal Growth & Design","volume":"24 22","pages":"9344–9349 9344–9349"},"PeriodicalIF":3.2,"publicationDate":"2024-11-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142671150","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

Heteroradical Salts Based on Paramagnetic Derivatives of Difurazanopyrazine and N-Alkylpyridinium Nitronyl Nitroxides 基于二呋喃并吡嗪顺磁衍生物和 N-烷基吡啶硝基氮氧化物的杂多羰基盐

IF 3.2 2区化学

Crystal Growth & Design Pub Date : 2024-11-06 DOI: 10.1021/acs.cgd.4c0116710.1021/acs.cgd.4c01167

Sergey V. Fokin, Svyatoslav E. Tolstikov, Vitaly A. Morozov, Kristina A. Smirnova, Artem S. Bogomyakov and Galina V. Romanenko*,

{"title":"Heteroradical Salts Based on Paramagnetic Derivatives of Difurazanopyrazine and N-Alkylpyridinium Nitronyl Nitroxides","authors":"Sergey V. Fokin, Svyatoslav E. Tolstikov, Vitaly A. Morozov, Kristina A. Smirnova, Artem S. Bogomyakov and Galina V. Romanenko*, ","doi":"10.1021/acs.cgd.4c0116710.1021/acs.cgd.4c01167","DOIUrl":"https://doi.org/10.1021/acs.cgd.4c01167https://doi.org/10.1021/acs.cgd.4c01167","url":null,"abstract":"The effective approach to the synthesis of heteroradical organic salts based on the paramagnetic difurazanopyrazine derivative and pyridinium-substituted nitronyl nitroxides has been proposed. It was demonstrated that the use of [NNp/mR]I iodides as a cation-radical source in the reaction with NaL(H2O)3 (where L is the anion-radical of bis(1,2,5-oxadiazolo)[3,4-b:3′,4′-e]pyrazine) results in reducing L and the formation of solid solutions [NNpMe](L)x(HL)1–x·H2O containing both the paramagnetic anion L and its reduced form anion HL. It was found that the use of [NNp/mR]NO3 nitrates allows to avoid the reduction of L, and heteroradical salts [NNp/mR]L can be easily obtained. A single crystal XRD study showed that the solid phases of [NNp/mR]L salts form crystals formed by quartets of anions and cations {NNp/mR···L···L···NNp/mR}. Within the quartets, the distances between the anion-radical planes of L are ∼3.3 Å, which ensures the presence of antiferromagnetic exchange interactions between them and determines the magnetic properties, in general. It was found that in the [NNmMe]L·H2O structure, alternating cationic and anionic radicals are ferromagnetically coupled and form magnetic chains, which are linked into layers by OH2O···NL hydrogen bonds. The [NNp/mR]L heteroradical salts represent a new type of paramagnet based on organic fragments with fixed charge and spin states.","PeriodicalId":34,"journal":{"name":"Crystal Growth & Design","volume":"24 22","pages":"9682–9691 9682–9691"},"PeriodicalIF":3.2,"publicationDate":"2024-11-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142671130","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

Local Droplet Etching with Indium Droplets on InP(100) by Metal–Organic Vapor Phase Epitaxy 通过金属有机气相外延技术在 InP（100）上实现铟液滴的局部液滴蚀刻

IF 3.2 2区化学

Crystal Growth & Design Pub Date : 2024-11-06 DOI: 10.1021/acs.cgd.4c0109710.1021/acs.cgd.4c01097

Elisa Maddalena Sala*, Young In Na and Jon Heffernan,

{"title":"Local Droplet Etching with Indium Droplets on InP(100) by Metal–Organic Vapor Phase Epitaxy","authors":"Elisa Maddalena Sala*, Young In Na and Jon Heffernan, ","doi":"10.1021/acs.cgd.4c0109710.1021/acs.cgd.4c01097","DOIUrl":"https://doi.org/10.1021/acs.cgd.4c01097https://doi.org/10.1021/acs.cgd.4c01097","url":null,"abstract":"The local droplet etching (LDE) by using indium droplets on bare InP(100) surfaces is demonstrated in a metal–organic vapor phase epitaxy (MOVPE) environment for the first time. The role of an arsenic flow applied to self-assembled metallic indium droplets is systematically studied. Increasing the arsenic supply leads to the formation of ring-like nanostructures and nanoholes. The results are analyzed with reference to LDE in a molecular beam epitaxy environment, where such a technique is well established, particularly for arsenide-based III–V semiconductors, and where only one group-V material is involved. Here, As–P exchange reactions at droplet sites are identified as the drivers for the formation of nanoholes. Such nanoholes can serve as nucleation sites for subsequent fabrication of highly symmetric QDs by nanohole-infilling or as a means for in situ surface nanopatterning. LDE on InP by MOVPE can thus be considered as a promising approach for the cost-effective fabrication of novel quantum emitters at the telecom C-band.As−P exchange reactions at droplet sites are identified as the drivers for the formation of nanoholes. Such nanoholes can serve as nucleation sites for subsequent fabrication of highly symmetric QDs by nanohole-infilling or as a means for in situ surface nanopatterning. LDE on InP by MOVPE can thus be considered as a promising approach for the cost-effective fabrication of novel quantum emitters at the telecom C-band.","PeriodicalId":34,"journal":{"name":"Crystal Growth & Design","volume":"24 22","pages":"9571–9580 9571–9580"},"PeriodicalIF":3.2,"publicationDate":"2024-11-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.acs.org/doi/epdf/10.1021/acs.cgd.4c01097","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142671685","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

Local Droplet Etching with Indium Droplets on InP(100) by Metal-Organic Vapor Phase Epitaxy. 利用金属有机气相外延技术在 InP（100）上进行局部液滴蚀刻。

IF 3.2 2区化学

Crystal Growth & Design Pub Date : 2024-11-06 eCollection Date: 2024-11-20 DOI: 10.1021/acs.cgd.4c01097

Elisa Maddalena Sala, Young In Na, Jon Heffernan

引用次数: 0