Crystal Growth & Design最新文献_第4页

Host–Guest Complexes of p-Sulfonato-calix[4]arene and Benzamidine: A Matter of Counterion and Aging in the Mother Liquor

IF 3.2 2区化学

Crystal Growth & Design Pub Date : 2024-11-24 DOI: 10.1021/acs.cgd.4c0129710.1021/acs.cgd.4c01297

Kateryna Kravets, Mykola Kravets and Oksana Danylyuk*,

{"title":"Host–Guest Complexes of p-Sulfonato-calix[4]arene and Benzamidine: A Matter of Counterion and Aging in the Mother Liquor","authors":"Kateryna Kravets, Mykola Kravets and Oksana Danylyuk*, ","doi":"10.1021/acs.cgd.4c0129710.1021/acs.cgd.4c01297","DOIUrl":"https://doi.org/10.1021/acs.cgd.4c01297https://doi.org/10.1021/acs.cgd.4c01297","url":null,"abstract":"p-Sulfonato-calix[4]arene is commercially available either as a sodium salt or as a sulfonic acid. We aimed to clarify the complexation and crystallization pathways of p-sulfonato-calix[4]arene with benzamidine ligand employing these two commercial forms of macrocyclic host. The additional aspect that we considered is what happens when initially formed crystals are kept in the mother solution simply over passing of time, allowing slow evaporation. This seems to be not as innocent as it intuitively appears. The “aging” of multicomponent crystals exposed to concentration changes of the dissolved components during crystal growth and partial evaporation of the mother solution can embrace different scenarios, including dissolution–recrystallization transformations. Our findings highlight the need of taking into account p-sulfonato-calix[4]arene counterion and crystal aging in the mother liquor as important variables for supramolecular and crystal design of host–guest complexes.","PeriodicalId":34,"journal":{"name":"Crystal Growth & Design","volume":"24 24","pages":"10338–10349 10338–10349"},"PeriodicalIF":3.2,"publicationDate":"2024-11-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142850736","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

Chalcogen Bonding between Tellurium(II) and the Isocyanide Carbon

IF 3.2 2区化学

Crystal Growth & Design Pub Date : 2024-11-24 DOI: 10.1021/acs.cgd.4c0135110.1021/acs.cgd.4c01351

Andrey S. Smirnov, Anton V. Rozhkov, Mariya A. Kryukova, Vitalii V. Suslonov, Alexander Yu. Ivanov, Rosa M. Gomila, Antonio Frontera, Vadim Yu. Kukushkin* and Nadezhda A. Bokach*,

{"title":"Chalcogen Bonding between Tellurium(II) and the Isocyanide Carbon","authors":"Andrey S. Smirnov, Anton V. Rozhkov, Mariya A. Kryukova, Vitalii V. Suslonov, Alexander Yu. Ivanov, Rosa M. Gomila, Antonio Frontera, Vadim Yu. Kukushkin* and Nadezhda A. Bokach*, ","doi":"10.1021/acs.cgd.4c0135110.1021/acs.cgd.4c01351","DOIUrl":"https://doi.org/10.1021/acs.cgd.4c01351https://doi.org/10.1021/acs.cgd.4c01351","url":null,"abstract":"A novel type of chalcogen bond between tellurium(II) and the carbon atom of the isocyanide groups has been discovered in five cocrystals: 1·TePyF2 (two polymorphs), 2·TePyF2, 3·2TeTolF2, and 3·TePyF2. These were obtained by cocrystallization of monoisocyanide compounds CN-Np (Np-1 is 1-naphthyl; 1) and CNC6H4CCPh (2) and the bis-isocyanide 1,4-(CN)2C6Me4 (3) with the chalcolanes TePyF2 and TeTolF2 (PyF = 4-NC5F4, TolF = 4-CF3C6F4). The structures were studied by X-ray diffraction, revealing Te···C distances of 2.9–3.2 Å (77–85% of Bondi vdW sum) and also characterized by ATR FTIR spectroscopy. Computational analysis, including density functional theory (DFT) calculations, energy decomposition analysis (EDA), molecular electrostatic potential (MEP), quantum theory of atoms in molecules (QTAIM), noncovalent interaction (NCI) plot, and natural bond orbital (NBO) analysis, showed that these chalcogen bonds are primarily electrostatic but with relatively significant orbital contributions. Monofunctional acceptors (1 and 2) form di- and oligomers, while the bifunctional acceptor (3) creates extended supramolecular structures. Interaction strengths range from −6.4 to −9.6 kcal/mol for Te···CN contacts.","PeriodicalId":34,"journal":{"name":"Crystal Growth & Design","volume":"24 24","pages":"10393–10402 10393–10402"},"PeriodicalIF":3.2,"publicationDate":"2024-11-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142843655","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

Potential Laser Crystal of Zn4B6O13:Mn2+ with Low Thermal Expansion and High Thermal Conductivity: Single-Crystal Growth and Characterization

IF 3.2 2区化学

Crystal Growth & Design Pub Date : 2024-11-24 DOI: 10.1021/acs.cgd.4c0133610.1021/acs.cgd.4c01336

Zhengli Liang, Yuchao Li, Qin Chen, Ran Zhang, Youquan Liu, Xingxing Jiang*, Guochun Zhang and Zheshuai Lin*,

{"title":"Potential Laser Crystal of Zn4B6O13:Mn2+ with Low Thermal Expansion and High Thermal Conductivity: Single-Crystal Growth and Characterization","authors":"Zhengli Liang, Yuchao Li, Qin Chen, Ran Zhang, Youquan Liu, Xingxing Jiang*, Guochun Zhang and Zheshuai Lin*, ","doi":"10.1021/acs.cgd.4c0133610.1021/acs.cgd.4c01336","DOIUrl":"https://doi.org/10.1021/acs.cgd.4c01336https://doi.org/10.1021/acs.cgd.4c01336","url":null,"abstract":"Laser crystals, serving as the laser gain medium, are key materials in all-solid-state lasers. Due to considerable thermal expansion and low thermal conductivity, the performance of conventional laser crystals strongly depends on thermal management systems to improve the laser quality and power, which inevitably restricts the development of laser technology. In this work, a new potential laser crystal of Mn2+-doped Zn4B6O13 (ZBO) with a low thermal expansion and high thermal conductivity was grown and characterized. The strong luminescence emission at 539 nm in ZBO:Mn2+ was observed, with a long lifetime of 16.20(7) ms, and the corresponding absorption bands in the range of 410–460 nm fall within the spectra of GaN- or InGaN-based laser diodes. In variable-temperature fluorescence spectra, promoted by relaxation on the parity-forbidden 4T1-to-6A1 transition from the increased phonon number, an abnormal negative thermal quenching was manifested below 140 K, with the lifetime consistently greater than 10 ms over the whole temperature range of 80–500 K. Meanwhile, ZBO:Mn2+ manifests very low thermal expansion (3.1 MK–1) and high thermal conductivity (27.44(6) W/(m·K)) at room temperature (300 K). These excellent thermal properties, combined with good optical properties, make ZBO:Mn2+ an outstanding gain medium for green laser generation. Our study confirms that ZBO is a promising laser matrix crystal.","PeriodicalId":34,"journal":{"name":"Crystal Growth & Design","volume":"24 24","pages":"10373–10378 10373–10378"},"PeriodicalIF":3.2,"publicationDate":"2024-11-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142843654","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

Modulation of Fluorescence/Photomechanical Response Based on Dual Photoresponsive Molecules via Cocrystals

IF 3.2 2区化学

Crystal Growth & Design Pub Date : 2024-11-24 DOI: 10.1021/acs.cgd.4c0126010.1021/acs.cgd.4c01260

Yaru Zhang, Yang Ye, Haowen Du, Yuanhang Wang, Hongxun Hao, Qiuxiang Yin and Chuang Xie*,

{"title":"Modulation of Fluorescence/Photomechanical Response Based on Dual Photoresponsive Molecules via Cocrystals","authors":"Yaru Zhang, Yang Ye, Haowen Du, Yuanhang Wang, Hongxun Hao, Qiuxiang Yin and Chuang Xie*, ","doi":"10.1021/acs.cgd.4c0126010.1021/acs.cgd.4c01260","DOIUrl":"https://doi.org/10.1021/acs.cgd.4c01260https://doi.org/10.1021/acs.cgd.4c01260","url":null,"abstract":"Modulation of the properties of molecular crystals by means of cocrystals is a common means, and it is not common for two solid-state photoreactions to occur simultaneously in the same system. Herein, we designed a dual-photoresponsive molecular crystal system to obtain two crystals with different properties by combining different stoichiometric ratios of 9-anthracenecarboxylic acid (9AC) and 4-styrenepyridine (SPE) molecules. In addition to the different fluorescence properties, neither 9AC nor SPE undergoes photodimerization in Cry1, whereas both undergo it in Cry2 under UV irradiation. The change in molecular stacking simultaneously realized the switching on/off of the photodimerization reactions for the two molecules. The information encryption design was also realized using the fluorescence change of the solid-state photoreactions. The study provides a new reference for solid-state photoreactions and the design of photomechanical crystalline materials.","PeriodicalId":34,"journal":{"name":"Crystal Growth & Design","volume":"24 24","pages":"10284–10290 10284–10290"},"PeriodicalIF":3.2,"publicationDate":"2024-11-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142843657","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

Tuning the Dimension of Ge Confined Cavity on Dielectric Layer through Controlled Exposure of Si Ring

IF 3.2 2区化学

Crystal Growth & Design Pub Date : 2024-11-23 DOI: 10.1021/acs.cgd.4c0124810.1021/acs.cgd.4c01248

Yiwen Zhang, Changxu Miao, Jiacheng Hu, Yihan Lei, Fangyuan Zheng, Haozhi Chai, Ying Zhu, Wei Hong* and Rui-Tao Wen*,

{"title":"Tuning the Dimension of Ge Confined Cavity on Dielectric Layer through Controlled Exposure of Si Ring","authors":"Yiwen Zhang, Changxu Miao, Jiacheng Hu, Yihan Lei, Fangyuan Zheng, Haozhi Chai, Ying Zhu, Wei Hong* and Rui-Tao Wen*, ","doi":"10.1021/acs.cgd.4c0124810.1021/acs.cgd.4c01248","DOIUrl":"https://doi.org/10.1021/acs.cgd.4c01248https://doi.org/10.1021/acs.cgd.4c01248","url":null,"abstract":"Epitaxial lateral overgrowth (ELO) is a crucial technique in semiconductor fabrication, particularly for applications that require precise control over material properties and structure at the nano/microscale. For the free-standing dielectric layer on the micrometer scale, the formation of cavities occurs during ELO as the lateral growth fronts encounter. In this paper, we report that, by controlling the width of the exposed Si ring, the dimension of the formed cavities can be manipulated, which effectively avoids the vertical epi-growth on unwanted areas and thus is particularly beneficial for applications that require a compact and integrated layout of cavities. To formulate a consistent model for lateral epitaxial and cavity formation, we adopt a phase-field method to simulate the epitaxial film growth of Ge on a SiO2-patterned Si substrate. Our dimensional analysis reveals that the final cavity size is governed by surface energy and scales with the Si ring size. The simulations further reveal that the inward ELO determines the cavity size through surface diffusion, proven by varying surface diffusion mobility. Additionally, we find that the curvature differences between the inner and outer rims of the Si-ring affect the preferential direction of the ELO, thereby controlling the inward or outward growth. The results reported here provide a simple but effective strategy for the controllable fabrication of nanocavities, enhancing design flexibility for devices that require a tunable and compact cavity structure.","PeriodicalId":34,"journal":{"name":"Crystal Growth & Design","volume":"24 24","pages":"10267–10272 10267–10272"},"PeriodicalIF":3.2,"publicationDate":"2024-11-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142842888","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

High-Quality Hexagonal Boron Nitride Selectively Grown on Patterned Epigraphene by MOVPE

IF 3.2 2区化学

Crystal Growth & Design Pub Date : 2024-11-23 DOI: 10.1021/acs.cgd.4c0112910.1021/acs.cgd.4c01129

Vishnu Ottapilakkal, Abhishek Juyal, Suresh Sundaram, Phuong Vuong, Collin Beck, Noel L. Dudeck, Amira Bencherif, Annick Loiseau, Frédéric Fossard, Jean-Sebastien Mérot, David Chapron, Thomas H. Kauffmann, Jean-Paul Salvestrini, Paul L. Voss, Walt A. de Heer, Claire Berger* and Abdallah Ougazzaden*,

{"title":"High-Quality Hexagonal Boron Nitride Selectively Grown on Patterned Epigraphene by MOVPE","authors":"Vishnu Ottapilakkal, Abhishek Juyal, Suresh Sundaram, Phuong Vuong, Collin Beck, Noel L. Dudeck, Amira Bencherif, Annick Loiseau, Frédéric Fossard, Jean-Sebastien Mérot, David Chapron, Thomas H. Kauffmann, Jean-Paul Salvestrini, Paul L. Voss, Walt A. de Heer, Claire Berger* and Abdallah Ougazzaden*, ","doi":"10.1021/acs.cgd.4c0112910.1021/acs.cgd.4c01129","DOIUrl":"https://doi.org/10.1021/acs.cgd.4c01129https://doi.org/10.1021/acs.cgd.4c01129","url":null,"abstract":"Hexagonal boron nitride encapsulation is the method of choice for protecting graphene from environmental doping and impurity scattering. It was previously demonstrated that metal–organic vapor phase epitaxy (MOVPE) grows epitaxially ordered, uniform BN layers on epigraphene (graphene grown on SiC). Due to graphene’s nonwetting properties, h-BN growth starts preferentially from the graphene ledges. We use this fact here to selectively promote the growth of high-quality flat h-BN on epigraphene by patterning epigraphene microstructures prior to BN growth. Thin h-BN films (down to 6 nm) grown by MOVPE show a smooth and pleated surface morphology on epigraphene, whereas crumpled BN is observed on the SiC. Cross-sectional high-resolution transmission electron microscopy images and fluorescence imaging confirm the higher BN quality grown on the epigraphene. Transport measurements reveal p-doping, as expected from hydrogen intercalation of epigraphene and regions of high and low mobility. This method can be used to produce structurally uniform high-quality h-BN/epigraphene micro/nanoscale heterostructures.","PeriodicalId":34,"journal":{"name":"Crystal Growth & Design","volume":"24 24","pages":"10209–10215 10209–10215"},"PeriodicalIF":3.2,"publicationDate":"2024-11-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142842889","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

Influence of Precursor Structure on the Formation of Active Carbon Deposition Sites and Helical Graphite Cones Growth Mechanism

IF 3.2 2区化学

Crystal Growth & Design Pub Date : 2024-11-22 DOI: 10.1021/acs.cgd.4c0072810.1021/acs.cgd.4c00728

Zihan Chen, Yuhong Liu, Zhaokun Ma*, Xingwei Zhang, Jiangnan Gao and Yan He,

{"title":"Influence of Precursor Structure on the Formation of Active Carbon Deposition Sites and Helical Graphite Cones Growth Mechanism","authors":"Zihan Chen, Yuhong Liu, Zhaokun Ma*, Xingwei Zhang, Jiangnan Gao and Yan He, ","doi":"10.1021/acs.cgd.4c0072810.1021/acs.cgd.4c00728","DOIUrl":"https://doi.org/10.1021/acs.cgd.4c00728https://doi.org/10.1021/acs.cgd.4c00728","url":null,"abstract":"Graphite cones (GCs) have large aspect ratios and high mechanical properties, which have attracted much attention due to their similarity to carbon nanotubes and vapor-grown carbon fibers. Currently, there have been some preparation methods and growth mechanisms for GCs. Still, the growth conditions of GCs have not been explored from the perspective of the molecular structure of the precursor. Therefore, this paper is based on the in situ preparation of helical graphite cones (HGCs) using different precursors of polyimide (PI) graphite fibers (GFs) doped with polycyclic aromatic hydrocarbons (PAH). By varying the type of precursor of PI fibers, it can be found that HGCs appeared on GFs with pyromellitic dianhydride/4, 4′-oxidiamine (PMDA/ODA), and biphenyl tetracarboxylic dianhydride/4, 4′-oxidiamine (BPDA/ODA) as precursors, but there is no growth of HGCs on GFs with biphenyl tetracarboxylic dianhydride/p-phenylenediamine (BPDA/PDA) as precursors. Based on this phenomenon, it can be further discovered that the growth of HGCs is related to the ether-oxygen bonds in the ODA. The ether-oxygen bonds broken during heat treatment provide active carbon deposition sites, which is a key factor for the growth of HGCs, thus producing many HGCs. The discovery at the molecular structure level significantly impacts the future preparation of HGCs and the improvement of their growth mechanisms.","PeriodicalId":34,"journal":{"name":"Crystal Growth & Design","volume":"24 24","pages":"10103–10113 10103–10113"},"PeriodicalIF":3.2,"publicationDate":"2024-11-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142850728","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

Pyridine Substitution Enhances Molecular Hyperpolarizability: Novel Promising 6MN-Based Chalcone Crystal for Terahertz-Wave Generation 吡啶取代增强分子超极化性：基于 6MN 的新型查尔酮晶体在太赫兹波生成中的应用前景广阔

IF 3.2 2区化学

Crystal Growth & Design Pub Date : 2024-11-22 DOI: 10.1021/acs.cgd.4c0137310.1021/acs.cgd.4c01373

Kai Xu, Jinkang Ma, Fanghao Xuan, Dongwei Zhai*, Degao Zhong, Lifeng Cao* and Bing Teng*,

{"title":"Pyridine Substitution Enhances Molecular Hyperpolarizability: Novel Promising 6MN-Based Chalcone Crystal for Terahertz-Wave Generation","authors":"Kai Xu, Jinkang Ma, Fanghao Xuan, Dongwei Zhai*, Degao Zhong, Lifeng Cao* and Bing Teng*, ","doi":"10.1021/acs.cgd.4c0137310.1021/acs.cgd.4c01373","DOIUrl":"https://doi.org/10.1021/acs.cgd.4c01373https://doi.org/10.1021/acs.cgd.4c01373","url":null,"abstract":"Enhancing the first-order hyperpolarizability of chalcone by including functional groups with varying electron donating capacities in its molecular structure is an effective strategy for designing organic terahertz (THz) crystals. By substitution of a heterocyclic ring (pyridine or furan, respectively) for the benzene ring, two chalcone derivatives, 6MN3PP and 6MN2FP, were designed and synthesized. Solvent evaporation was used to harvest the 5 × 4 × 0.02 mm3 6MN3PP crystal, which had second harmonic generation (SHG) efficiency three times higher than KDP. The differences in macroscopic and microscopic nonlinear optical properties between crystals were investigated by combining theoretical calculations with experiments. Additionally, characterization was done on the optical, dielectric constant, and thermal stability. Remarkable, the 6MN3PP crystal has achieved THz output under optical rectification technology, which has great potential in nonlinear optical applications.","PeriodicalId":34,"journal":{"name":"Crystal Growth & Design","volume":"24 24","pages":"10403–10412 10403–10412"},"PeriodicalIF":3.2,"publicationDate":"2024-11-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142843257","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

Influence of Monounsaturated Triglycerides on the Crystallization Pathway of Fully Saturated Triglycerides

IF 3.2 2区化学

Crystal Growth & Design Pub Date : 2024-11-21 DOI: 10.1021/acs.cgd.4c0113810.1021/acs.cgd.4c01138

Julia Seilert*, Michael Rappolt, Georg Dol and Eckhard Flöter,

{"title":"Influence of Monounsaturated Triglycerides on the Crystallization Pathway of Fully Saturated Triglycerides","authors":"Julia Seilert*, Michael Rappolt, Georg Dol and Eckhard Flöter, ","doi":"10.1021/acs.cgd.4c0113810.1021/acs.cgd.4c01138","DOIUrl":"https://doi.org/10.1021/acs.cgd.4c01138https://doi.org/10.1021/acs.cgd.4c01138","url":null,"abstract":"The effect of composition on the polymorphic crystallization in blends of fully saturated and monounsaturated triglycerides was investigated (H3 denotes fully saturated, and H2U denotes monounsaturated triglycerides). Fully hydrogenated rapeseed oil (FHRO) and palm oil stearin (POSt) were used as H3 sources. Palm oil (PO) served as an H2U source. Different H3/H2U ratios and cooling rates (1, 5, and 10 °C min–1) were investigated. Differential scanning calorimetry, time-resolved small- and wide-angle X-ray scattering, and oscillatory shear experiments were employed to investigate the melting behavior as well as the nano- and microstructural development. The data reveal different kinetic pathways, even selective cocrystallization, depending on the molecular makeup of the H3 fraction. The POSt-PO blends first crystallize in an α phase that transitions into coexisting β′ and β phases. The FHRO-PO blends showed a longer persisting α phase that transitions into β even before a β′ phase could be identified. This indicated separate crystallization of H3 triglycerides. The polymorphic pathways are compared to the melting behavior and microstructural development during crystallization. Further, the question of mixed crystal formation in the H3 fraction of the FHRO-PO blends was addressed by studying H3 blend replicates in the absence of H2U triglycerides. This paper is the second part of a series investigating the interplay of polymorphic transition and mixed crystal formation.A study on the isothermal crystallization pathways of trisaturated triglycerides of stearic (S) and palmitic (P) origin in the presence of monounsaturated triglycerides reveals multiple coexisting crystalline phases and phase segregation in S-containing triglycerides. The polymorphic pathway is further characterized by a slow lamellar restructuring.","PeriodicalId":34,"journal":{"name":"Crystal Growth & Design","volume":"24 23","pages":"9951–9964 9951–9964"},"PeriodicalIF":3.2,"publicationDate":"2024-11-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.acs.org/doi/epdf/10.1021/acs.cgd.4c01138","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142760920","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

Intralayer Molecular Packing Coefficient as One Packing Characteristic of Planar Layer-Stacked Crystals and Its Dominators

IF 3.2 2区化学

Crystal Growth & Design Pub Date : 2024-11-21 DOI: 10.1021/acs.cgd.4c0117410.1021/acs.cgd.4c01174

Shitai Guo, Weihua Zhu and Chaoyang Zhang*,

{"title":"Intralayer Molecular Packing Coefficient as One Packing Characteristic of Planar Layer-Stacked Crystals and Its Dominators","authors":"Shitai Guo, Weihua Zhu and Chaoyang Zhang*, ","doi":"10.1021/acs.cgd.4c0117410.1021/acs.cgd.4c01174","DOIUrl":"https://doi.org/10.1021/acs.cgd.4c01174https://doi.org/10.1021/acs.cgd.4c01174","url":null,"abstract":"Planar layer-stacking, as a special stacking mode, is attracting much attention in the fields of some molecular solid materials. In the present work, we propose a special index, the intralayer molecular packing coefficient (ILMPC), as the ratio of the sum of sectional areas of all molecules on a layer to that of the layer, to deepen the understanding of the planar layer-stacking. Besides, methods for calculating the sectional area (Sm,s) and perimeter (Cm,s) of a planar molecule along its plane are proposed to describe molecular size to account for its compact on describing ILMPC by intralayer intermolecular interactions (ΔEintralayer). Regarding 65 planar layer-stacking, it shows a certain correlation of ILMPC with ΔEintralayer/Cm,s (R2 = 0.30) or ΔEintralayer/Sm,s (R2 = 0.23) and a significantly linear one of packing coefficient with ILMPC/dinterlayer (R2 = 0.86) in which dinterlayer represents the interlayer distance. Hopefully, the ILMPC will be an effective geometric descriptor of intralayer molecular compactness and contribute to a deeper understanding of planar layer-stacking.","PeriodicalId":34,"journal":{"name":"Crystal Growth & Design","volume":"24 23","pages":"9849–9856 9849–9856"},"PeriodicalIF":3.2,"publicationDate":"2024-11-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142761123","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