Advanced Optical Materials
·
2024
·
IF 8
Muhammad Arif,Xu Liu,Zijian Li,Hangwei Jia,Yansheng Jiang,Zhihua Yang,Xueling Hou,Shilie Pan
Salts and co-crystals composed of planar π -conjugated functional units represent a fascinating class of materials, featuring both enlarged birefringence and a strong SHG effect. Herein, the optical properties of π -conjugated (C 4 H 7 N 3 ) 2+ functional unit within 2-aminopyrimidine (2-AP) family are investigated for the first time. Furthermore, twelve novel compounds are successfully synthesized by applying four different strategies. In these strategies, (C 4 H 7 N 3 ) 2+ , (C 4 H 6 N 3 ) + , and (C 4 H 5 N 3 ) functional units are introduced into the crystal structure, both solely and in combination, to analyze the alteration in birefringence. Remarkably, a birefringence rule with (C 4 H 7 N 3 ) 2+ < (C 4 H 6 N 3 ) + < (C 4 H 5 N 3 ), stating that an increase in net charge over π -conjugated functional unit leads to a reduced birefringence, is discovered. Consequently, the inclusion of a charge-neutral (C 4 H 5 N 3 ) functional unit within the crystal structure along with coplanar arrangement is a promising approach to enhance birefringence. Furthermore, D-2 [(C 4 H 5 N 3 )(H 3 C 3 N 3 O 3 )] realizes Δn calc = 0.412 maximum in the (2-AP) family. Notably, both A-1 [(C 4 H 7 N 3 )(CF 3 SO 3 ) 2 ] and B-1 [(C 4 H 6 N 3 ) 2 (IO 3 ) 2 (H 2 O)] crystalize in the non-centrosymmetric space groups, with B-1 exhibiting SHG efficiency of ≈1.4 × KDP @ 1064 nm, with the shortest λ PM at 384 nm. This work provides new insight into discovering novel birefringent and non-linear optical materials with high performances in the wide chemical space.
研究领域:
材料科学
·
光学
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DOI
高影响因子
JOURNAL OF CHEMICAL AND ENGINEERING DATA
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2025
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IF 2.1
Bin Ou,Lemei Huang,Shi Su,Yanyan Huang,Zhijia Wang,Xiaobing Liu,Kui Wu
In this work, the solid–liquid equilibrium solubility and the impact of different solvents on 2-aminopyrimidine were explored across 17 distinct single-solvent systems, including methanol, ethanol, n-propanol, isopropanol, n-butanol, isobutanol, n-pentanol, isopentanol, ethyl acetate, butanone, 2-pentanone, acetone, acetonitrile, ethyl formate, methyl acetate, cyclopentanone, and cyclohexanone, at atmospheric pressure and temperatures ranging from 272.65 to 323.35 K. It was observed that in all these solvents, solubility increases as the temperature rises. At 298.15 K, the molar solubility sequence in the solvents is as follows: cyclopentanone > cyclohexanone > ethyl formate > methanol > ethyl acetate > butanone > methyl acetate > acetone > n-propanol > ethanol > 2-pentanone > n-butanol > isobutanol > isopropanol > isopentanol > n-pentanol > acetonitrile. The solubility data obtained from experiments were fitted using four models: the modified Apelblat model, the Buchowski–Ksiazaczak λh model, the NRTL model, and the Wilson model, all of which demonstrated a good fit. The modified Apelblat model yielded the most accurate correlations, as indicated by the lowest average ARD and RMSD values. Furthermore, using the Wilson model, the thermodynamic properties of the mixing process of 2-aminopyrimidine in the chosen solvents were calculated, revealing that the mixing was spontaneous and primarily driven by entropy. The results of this study provide valuable insights for the purification, crystallization, and industrial application of 2-aminopyrimidine and similar compounds.
研究领域:
化学工程
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物理化学
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DOI
高影响因子
POLYMERS FOR ADVANCED TECHNOLOGIES
·
2022
·Vol. 34
·期 1
·166-180
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IF 3.348
Yulin Sun,Saiyi Zhong,Qinqin Luo,Biao Yu,Jiangli Song,Dexin Tan
In order to give epoxy resin good flame retardance, a novel bio-based flame retardant based on 2-aminopyrimidine (referred to as VAD) was synthesized from renewable vanillin as one of the starting materials. Its structure was confirmed by NMR and mass spectra. The epoxy resins containing VAD were prepared by utilizing 4,4-diaminodiphenylmethane (DDM) as a co-curing agent, and their flame-retardant, mechanical and thermal properties and corresponding mechanisms were studied. VAD accelerated the cross-linking reaction of DDM and E51 (diglycidyl ether of bisphenol A). 12.5 wt% VAD made the epoxy resin achieve UL-94 V-0 rating and its limited oxygen index (LOI) value increase from 22.4% to 32.3%. The cone calorimetric testing results revealed the decline in the values of total heat release (THR) and peak of heat release rate (pk-HRR) and the obvious enhancement of residue yield. A certain amount of VAD enhanced the flame inhibition, charring and barrier effects, resulting in good flame retardance of the epoxy resin. Furthermore, the tensile strength, flexural strength and flexural modulus of the epoxy resin with 12.5 wt% loading of VAD were 6.5%, 14.9%, 15.2% higher than those of EP, indicating the strengthening effect of VAD. This work guarantees VAD to be a promising flame retardant for enhancing the fire retardancy of epoxy resin without compromising its mechanical properties.
研究领域:
材料科学
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化学工程
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DOI
高影响因子
ACS Applied Polymer Materials
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2023
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IF 5
Yongshuang Huang,Jie Li,Meizhou Qi,Guifu Si,Chen Tan
Functionalization and reinforcement of polymers by introducing dynamic sacrificial bonds have attracted increasing attention. In this contribution, the in situ modification of isoprene rubber by the formation of sacrificial bonds during vulcanization has been investigated. The sacrificial bonds were formed by in situ introduction of hydrogen bonds and metal–ligand motifs, which became part of the vulcanized isoprene rubber network by reaction of the former with the vulcanizing agent. The introduction of three-component modifiers (nadic anhydride (NA), 2-aminopyrimidine (AP), and ZnCl2) and the molar ratio of these components can greatly affect the tensile strength and modulus of the vulcanized rubber. Under the external load, the sacrificial bonds preferentially rupture prior to the covalent network and facilitate rubber chain orientation, resulting in high fracture energy. In addition, the dynamic behavior of the sacrificial bonds and the hysteresis behavior of the vulcanized rubbers were studied.
研究领域:
材料科学
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高分子化学
✓ 已验证
产品关联
DOI
高影响因子
CHEMICAL ENGINEERING JOURNAL
·
2023
·
IF 15.1
Pei Chen,Hui Zhu,Tianhao Na,Yong Yi,Jian Zhou,Tao Duan,Jiehong Lei
The efficient and specific capture of radioiodine vapor during the post-fuel processing is essential for the sustainable development of nuclear energy. In this study, Density Functional Theory (DFT) calculations were employed to investigate the adsorption capabilities and mechanisms of iodine vapor by composite materials (Pyrimidine@ACF, Pyrazole@ACF, and Thiazole@ACF) obtained through functionalization of activated carbon fiber (ACF) with pyrimidine, pyrazole and thiazole moieties. The DFT results indicate that the nitrogen heterocycle 3-aminopyrazole exhibits the highest iodine adsorption energy (-11.06 kJ/mol). Among the active groups on the ACF, the carbonyl moiety (C = O) demonstrates the utmost iodine adsorption energy (-45.04 kJ/mol). The designed composite functional materials show a substantial enhancement in iodine adsorption capability, with Pyrazole@ACF displaying the maximum iodine adsorption energy of -63.53 kJ/mol. The experiments demonstrate that the iodine vapor capture capacity of composite functional materials is significantly enhanced compared to ACF (1.010 g/g). Notably, Pyrazole@ACF demonstrates an iodine vapor capture capacity of 2.586 g/g. The iodine capture mechanism of the composite materials is primarily attributed to the active functional groups on ACF, as well as the charge transfer between the nitrogen heterocycles introduced through functionalization and iodine molecules. This ultimately leads to the capture of iodine molecules by the formation of I 3 - polyiodides. Consequently, the nitrogen heterocycles functionalized activated collagen fiber composite material can be considered as an ideal candidate for efficient and specific capture of iodine vapor in radioactive gaseous effluents.
研究领域:
材料科学
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核工程
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化学工程
·
环境科学
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产品关联
DOI
高影响因子
危险品化学品经营许可证（带存储）