ZEITSCHRIFT FUR NATURFORSCHUNG SECTION B-A JOURNAL OF CHEMICAL SCIENCES
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2024
·
IF 0.8
Chao Feng,Linlin Zhu,Jing-Jing Guo
A novel 1D Mn(II) coordination polymer, namely, [Mn 3 (bpz) 2 (MeCN) 2 Cl 6 ]
n
( 1 ) was synthesized by a solvothermal method based on bpz and MnCl 2 , where bpz is di(1 H -pyrazol-1-yl)methane. The X-ray diffraction data show that the crystal structure of complex 1 is a one-dimensional polymer with two different coordination modes of the Mn(II) ions. The structure was modelled with Density Functional Theory (DFT) calculations and the intermolecular interactions were analyzed using the Hirshfeld surface method.
研究领域:
化学
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材料科学
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理论化学
✓ 已验证
DOI
高影响因子
JOURNAL OF MOLECULAR LIQUIDS
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2022
·
IF 6.633
Xinding Yao,Zhenwei Wang,Yue Geng,Hongkun Zhao,Elaheh Rahimpour,William E. Acree,Abolghasem Jouyban
Solubility and relevant thermodynamic properties as well as molecular interactions of clozapine in aqueous systems of protic cosolvent, e.g. isopropanol, and aprotic cosolvents such as acetonitrile, dimethyl sulfoxide (DMSO) and N -methyl-2-pyrrolidinone (NMP) are focus of this paper. The intermolecular interactions and overall charge distribution of clozapine were respectively investigated by using Hirshfeld surface analysis and molecular electrostatic potential surface. All experimentations were executed using a shake-flask approach under p = 101.2 kPa (local pressure) from 278.15 (293.15) to 323.15 (333.15) K. The minimum solubility data of clozapine appeared in neat water for each aqueous system at 278.15 K; and the maximum one, in neat cosolvent at 328.15 K. Correlation of the solubility data (mole fraction) through Jouyban–Acree and MRS models acquired acceptable results with relative average deviations ( RAD ) of no>9.15 %. The solvent descriptors of hydrogen-bonding basicity, solubility parameter and dipolarity-polarizability predominantly controlled the clozapine solubility variation through the quantitative analysis of linear solvation energy relationships in terms of the solubility data at 298.15 K. The extended Hildebrand solubility approach was also employed here to correlate the solubility and study the solvation behavior of solutions. Quantitatively analysis of preferential solvation of clozapine by solvent species in solutions was conducted by the method of inverse Kirkwood–Buff integrals. In the solutions with middle and cosolvent-rich compositions, the parameters of preferential solvation for DMSO, NMP, acetonitrile or isopropanol were positive, which specified that preferential solvation of clozapine was made by co-solvent. In addition, the thermodynamic properties of dissolution of clozapine along with enthalpy–entropy compensation were derived and deeply discussed.
研究领域:
药学
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物理化学
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产品关联
DOI
高影响因子
JOURNAL OF MOLECULAR STRUCTURE
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2023
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IF 3.8
Wulan Zeng,Xia Wang,Xiangjun Kong,Youwang Li,Yunju Zhang
A new spirocompound containing thiourea group 1-((2,4-dioxo-1,5-dioxaspiro[5.5]undecan-3-ylidene)methyl)-3-phenylthiourea (DMP) was designed and obtained. The compound (DMP) was confirmed using the single X-ray diffraction, 1 H NMR and 13 C NMR, IR, Raman, MS and UV–Vis. The DFT calculations of molecular structure, infrared and Raman spectroscopy and electronic transition were performed using the two different levels of B3LYP/cc-pVDZ/ and B3LYP/6–311G(d, p). The theoretical results match with the experimental ones. The gap energy of HOMO and LUMO of DMP was 3.88 eV. The DMP is thermally stable up to 200 °C according to the data obtained from TG analysis. Finally, the Mulliken population analysis, Hirshfeld surfaces analysis, MEP, NLO and NBO of DMP were discussed.
研究领域:
化学
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材料科学
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物理化学
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产品关联
DOI
高影响因子
JOURNAL OF STRUCTURAL CHEMISTRY
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2025
·Vol. 66
·期 1
·1-15
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IF 1.4
Ma X.,Yang Y.,Zhou J.,Li Z.,Hong X.,Jin S.,Wang D.
Preparation, X-ray crystal structure, Fourier transform infrared (FTIR) spectroscopy, and elemental analysis of complexes 1 , 2 from the pyridine and the mono- and dicarboxylic acids are reported. XRD and FTIR analysis demonstrate that both belong to the organic salt. The salt 1 crystallizes in the triclinic, space group \(P\bar{1}\) , with a = 7.271(3) Å, b = 9.548(4) Å, c = 14.698(7) Å, α = 78.435(6)°, β = 85.975(7)°, γ = 71.492(6)°, V = 948.0(8) Å 3 , Z = 2. The salt 2 crystallizes in the orthorhombic, space group P 2 1 2 1 2 1 , with a = 7.9476(6) Å, b = 11.6756(9) Å, c = 25.686(2) Å, α = β = γ = 90°, V = 2383.4(3) Å 3 , Z = 4. In this study, the pyridine at 1 , 2 were both involved in the classical ionic N–H⋯O H-bonds. The O–H⋯O H-bonds were also present in both salts. Apart from the classical H-bonds, the auxiliary interactions of CH⋯O, CH 3 –O, CH 3 –CH 3, CH–π, and O–π also helped the stabilization and expansion of the whole high-dimensional (3D) packings. Hirshfeld surface analysis provides additional views into the prevalence of the various short contacts in the crystal structure. On account of the subtle balance of the various nonbonding associations the synthons \(R_{2}^{2}\) (7), \(R_{2}^{2}\) (10), \(R_{3}^{2}\) (8), \(R_{3}^{2}\) (10), \(R_{3}^{3}\) (9), \(R_{3}^{3}\) (19), \(R_{4}^{3}\) (15), \(R_{4}^{4}\) (17), \(R_{5}^{4}\) (12) and \(R_{6}^{4}\) (18) were noted at the salts. For the combination of the classical H-bonds plus the various non-covalent contacts, the salts adopted the 3D net. In conclusion, we have shown that 3D structures can be constructed by the collective non-covalent interactions.
研究领域:
化学
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晶体学
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材料科学
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DOI
高影响因子
JOURNAL OF CHEMICAL THERMODYNAMICS
·
2021
·
IF 3.178
Rongguan Lv,Xuehua Zhang,Rong Xing,Weizhong Shi,Hongkun Zhao,Wanxin Li,Abolghasem Jouyban,William E. Acree
The intermolecular interactions and overall charge distribution of curcumin were respectively investigated by using Hirshfeld surface analysis and molecular electrostatic potential surface. The mole fraction solubility magnitudes of curcumin (I) in aprotic co-solvent blends of DMSO + water, acetone + water and acetonitrile + water ranging from 278.15 to 318.15 (333.15) K under 101.1 kPa was obtained by means of shake-flask method. Under the same conditions, e.g. identical temperature and mass fraction of DMSO (acetone or acetonitrile), the equilibrium solubility of curcumin was greater in DMSO + water blends than in acetone/acetonitrile + water blends. The lowest solubility magnitude was found in neat water at 278.15 K; and the highest one, in acetone/acetonitrile at temperature of T = 318.15 K (aqueous solutions of acetone or acetonitrile) or 333.15 K (aqueous solutions of DMSO). No crystal transition and solvate formation occurred in experimental processes as documented through X-ray power diffraction analysis. The acquired data were correlated by means of the Jouyban-Acree model, Apelblat model and modified van’t Hoff-Jouyban–Acree model. The preferential solvation at 298.15 K was investigated by the approach of inverse Kirkwood–Buff integrals. The parameters of preferential solvation for DMSO, acetone or acetonitrile were positive in the above three blends with middle and DMSO/acetone/acetonitrile-rich composition ranges, which specified that preferential solvation of curcumin was made by co-solvent. The extended Hildebrand solubility approach was further employed to describe the mole fraction solubility at 298.15 K in DMSO/acetone/acetonitrile + water blends studied in the current work and in ethanol/ n -propanol/isopropanol/PG + water blends reported previous by us, obtaining average relative deviations < 5.21%.
研究领域:
药理学
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化学
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药物化学
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产品关联
DOI
高影响因子
JOURNAL OF MOLECULAR STRUCTURE
·
2024
·
IF 4
Wulan Zeng,Daiyao Yue,Xia Wang,Haiyun Li,Xiangjun Kong
A new spiro compound, C 14 H 13 N 3 O 6 (NHD) was prepared through the reaction of 6,10-dioxaspiro[4.5]decane-7,9‑dione with diazotized solution of 4-nitroaniline in ethanol. The structural characteristics of NHD were investigated using spectroscopy (FT-IR, UV-is and 1 H and 13 C NMR) and computational analysis utilizing B3LYP/6–311G(d,p) level. Theoretical and experimental results for optimizing molecular geometry, infrared vibrational frequencies, and UV–Vis spectra were found to be consistent. Hirshfeld surface analysis had been used to explain intermolecular interaction and π···π stacking interactions. 2D fingerprint studies confirmed that O···H/H···O contributions make up the greatest contributors (43.6 %) in NHD. Additionally, (HOMO-LUMO) energies, global reactivity properties, MEP and NBO were investigated at the same level. Finally, NHD is thermally stable up to 195 ℃ according to TG/DTA analysis.
研究领域:
化学
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材料科学
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计算化学
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产品关联
DOI
高影响因子
JOURNAL OF CHEMICAL THERMODYNAMICS
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2024
·
IF 2.2
Haoyang Xie,Yuan Gao,Zichao Guo,Wanghua Chen
The experimental solubility of β -octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine (HMX) in binary solvent mixtures of sulfolane + (H 2 O, acetonitrile, and ethanol) was measured at temperature ranging from (298.15 K to 343.15 K) by dynamic method under atmospheric pressure. The results showed that the solubility of β -HMX monotonously increases with increasing mole fraction of sulfolane at a given temperature in the studied binary solvent mixtures. Furthermore, the experimental solubility data in binary solvents were fitted using the modified Apelblat equation, the GCM model and the Jouyban-Acree model successfully. Hirshfeld surface analysis and molecular electrostatic potential (ESP) were employed to visualize close contacts and charge distribution of β -HMX and solvents. In addition, the molar dissolution thermodynamic properties of the solution of different binary solvent mixtures, such as Gibbs free energy, enthalpy and entropy, were calculated and analyzed based on the van’t Hoff equation and the experimental solubility data. Solid-liquid surface tension and surface entropy factor of β -HMX were estimated by the experimental solubility data. The solubility of β -HMX in sulfolane based binary solvent systems will provide essential support for the further study of crystallization and spheroidization of β -HMX in industry.
研究领域:
化学工程
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物理化学
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产品关联
DOI
高影响因子
JOURNAL OF CHEMICAL THERMODYNAMICS
·
2022
·
IF 3.269
Wentian Li,Juan Wang,Shuguang Li,Yinping Liu,Siqi Li,Junfeng Wu
Electrostatic characteristics of acidity and basicity of the diflufenican molecule were uncovered by examining the Hirshfeld surface and the electrostatic potential surface, respectively. When it comes to nucleophilic and electrophilic assault, the >NH, =O, and -O- groups are where it is at. Diflufenican-solvent interactions were shown using an independent gradient model based on Hirshfeld partition analysis. Under 101.2 kPa, the isothermal saturation technique was used to experimentally obtain the diflufenican solubility in mixtures of isopropanol/methanol + water and ethyl acetate + ethanol across the temperature range from 278.15 to 323.15 K. Diflufenican was more soluble in ethyl acetate + ethanol blends than alcohol + water blends at the same temperature and cosolvent composition. Maximum relative average deviation of 9.57 percent was obtained using the Jouyban-Acree and modified van't Hoff-Jouyban-Acree models of correlation. The literature-reported solubility of diflufenican in ethylene glycol (EG), ethanol, propylene glycol (PG), and N , N -dimethylformamide (DMF) + water, as well as our determined in ethyl acetate + ethanol and methanol/isopropanol + water at 298.15 K, were all investigated using an extended Hildebrand solubility parameter approach. The local mole fractions of diflufenican in the seven solutions were also investigated using the inverse Kirkwood-Buff integrals technique. Preferential solvation of diflufenican by PG, ethanol, DMF, methanol, and isopropanol in aqueous solutions and by ethyl acetate in ethyl acetate + ethanol solutions was observed. Diflufenican in aqueous EG mixes was not preferentially solvated by EG. Results and discussion of the enthalpy–entropy compensation features of dissolution were reached.
研究领域:
化学
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药理学
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物理化学
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产品关联
DOI
高影响因子
CRYSTAL GROWTH & DESIGN
·
2025
·
IF 3.4
Ying yang,Yiming Ma,Guobin Ren,Ming-Hui Qi,Zhong Li,Xiaoyong Xu
Surface-induced nucleation has received much attention in the discovery of new drug polymorphs and the modulation of metastable polymorphs. It has emerged as an increasingly important strategy for crystal structure control. In this study, we employed a heterogeneous surface design strategy based on molecular functionality to screen additives and induce the growth of new polymorphs of Fluxapyroxad (FLU), a potent succinate dehydrogenase inhibitor. Three new polymorphs were successfully obtained, named as F3, F4, and F5. These polymorphs were characterized through single-crystal X-ray diffraction and thermal analysis. Their intermolecular interactions and stacking patterns were more accurately elucidated by single-crystal structure analysis. Additionally, Hirshfeld surface analysis and the BFDH model morphological prediction were performed. Theoretical calculations further clarified the formation mechanism of the new polymorphs. In summary, the additives demonstrated the effectiveness of inducing novel FLU polymorphs, confirming the potential of a surface-induced nucleation strategy for polymorphs discovery.
研究领域:
药物化学
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晶体学
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材料科学
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物理化学
·
药物发现
✓ 已验证
产品关联
DOI
高影响因子
JOURNAL OF MOLECULAR STRUCTURE
·
2025
·
IF 4.7
Chao Hao,Changping Fan,Lanting Gao,Mingyue Yin,Xue Jiang,Chenchen Wang,Xingyin Wang,Chaoyang Yin,Guisen Zhang,Jian Zhang
The present study aimed to prepare and evaluate a sustained-release microsuspension (MSP) of the antischizophrenic drug risperidone (RIS) via cocrystallization with kaempferol (KAE) (RIS-KAE-MSP). Cocrystal solvates of RIS and KAE in solvent systems of ethanol (EtOH), methanol (MeOH) and ethyl acetate (EA) were successfully prepared by solvent evaporation method. Cocrystal solvates prepared from 3 different solvent systems were characterized in detail using single-crystal X-ray diffraction (SCXRD), Hirshfeld surface analysis (HSA), Gas chromatography (GC), Karl Fischer titration (KFT), powder X-ray diffraction (PXRD), differential scanning calorimetry (DSC), thermogravimetric analysis (TGA) and Fourier transform infrared (FT-IR) spectroscopy. SCXRD successfully confirmed that RIS-KAE·0.4EtOH·2.6H₂O and RIS-KAE·MeOH are solvates. The dissolution rates of RIS from cocrystal solvates at pH 6.8 in 12 hours were 9.4-fold (RIS-KAE·0.4EtOH·2.6H₂O), 11.8-fold (RIS-KAE·MeOH) and 7.4-fold (RIS-KAE·EA·H₂O) lower than that of free RIS, showing significant sustained release behaviors. Furthermore, RIS-KAE·0.4EtOH·2.6H 2 O was prepared into microsuspensions (MSP), denoted as RIS-KAE-MSP, for I.M. injection. Pharmacokinetic (PK) results indicated that plasma RIS of RIS-KAE-MSP were still detectable by liquid chromatography-mass spectrometry (LC-MS) for as long as 45 days. In conclusion, cocrystallization with insoluble coformers is a promising strategy for long-term sustained release of RIS.
研究领域:
药剂学
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药理学
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晶体工程
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药物递送
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分析化学
✓ 已验证
产品关联
DOI
高影响因子
CRYSTAL GROWTH & DESIGN
·
2025
·
IF 3.4
Jinyue Yang,Lina Zhou,Ting Wang,Na Wang,Xin Huang,Hongxun Hao
Ever since the inception of research on hydrogen-bonded organic framework (HOF) materials, their poor framework stability has been a persistent challenge, which has severely hampered the application of HOFs. To date, the elaborate and deep association between the structure–stability relationship of HOFs is still not well understood. In this work, a novel HOF crystal THOF-1 featuring a hexagonal pore was constructed from N1, N3, N5-tris(pyridin-3-yl) benzene-1,3,5-tricarboxamide. Compared with the reported HOF-8, which was built from N1, N3, and N5-tris(pyridin-4-yl) benzene-1,3,5-tricarboxamide, THOF-1 exhibited weaker stability. Specifically, THOF-1 would transform to THOF-H2O with a tightly packed crystal structure in air or could directly collapse upon solvent removal from its pores. Motivated by the striking stability discrepancy between THOF-1 and HOF-8, a series of comparison studies including Hirshfeld surface analysis, supramolecular synthon analysis, IGMH analysis, crystal energy framework analysis, and MESP analysis were carried out to rationalize this phenomenon. This work aims to give a deep insight into the structure–property relationship of HOF crystals, thereby offering valuable guidance for the rational design and fabrication of stable HOF materials.
研究领域:
材料科学
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晶体工程
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超分子化学
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物理化学
✓ 已验证
产品关联
DOI
高影响因子
ACS Omega
·
2020
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IF 2.87
Ning Song,Shao-Peng Chen,Xiao-Wei Fan,Yu-Hui Tan,Wen-Juan Wei,Yun-Zhi Tang
The molecular design and regulation has shown bright future for constructing smart molecular materials such as ferroelectrics, dielectric switches, electro-optic effect, and so forth. Here, by poly-H/F substitution in a simple organic-inorganic hybrid 2[CH2FCH2NH3]·[CdCl4], 1 (CH2FCH2NH3 = fluorine ethylamine cation), we obtained two novel hybrids, namely, 2[CHF2CH2NH3]·[CdCl4], 2 (CHF2CH2NH3 = 2,2′-difluorine ethylamine cation) and 2[CF3CH2NH3]·[CdCl4], 3 (CF3CH2NH3 = 2,2′,2″-trifluorine ethylamine cation). Further investigations show that compounds 1, 2, and 3 experience solid reversible phase transitions with temperatures at 294, 319, and 329 K respectively. These unique phase transitions were confirmed by their remarkable dielectric and heat anomalies around the phase transition temperatures. X-ray single-crystal diffraction analyses before and after the phase transitions show that the order–disorder motions of F atoms and the twist motions from the 2D [CdCl4]2– framework lead to these solid reversible phase transitions. Also, the Hirshfeld surface calculation of compounds 1, 2, and 3 suggests that the increasing ratio of the F···F interaction from the intermolecular interaction makes a major contribution for the substantial increase of their phase transition temperatures.
研究领域:
材料科学
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化学
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晶体学
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分子设计
✓ 已验证
DOI
PubMed
高影响因子
危险品化学品经营许可证（带存储）