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1.
为了寻找团簇Co3FeP的稳定性、结构和内部作用力等规律,利用密度泛函理论,在B3LYP/Lanl2dz的量化水平下对团簇Co3FeP进行理论计算,得到5种优化构型,并从化学反应热力学与动力学的角度对其异构化反应中的反应物、过渡态和生成物进行了讨论分析。结果表明,所有构型均为C1对称且构型的空间结构对其熵值有影响;构型的稳定性主要由金属原子与非金属原子所决定,并且在常温常压下构型1(3)、2(3)和3(3)可以稳定存在,是大部分异构化反应的最终产物。因此,在实际材料的开发中,不仅需要注意金属原子与非金属原子之间的作用力以确保构型的稳定性,还应首先考虑对稳定构型1(3)、2(3)和3(3)进行相关研究。 相似文献
2.
Yuwei Wang Jia-Jun Yan Shengnan Hu Prof. David James Young Prof. Hong-Xi Li Prof. Zhi-Gang Ren 《化学:亚洲杂志》2021,16(18):2681-2686
A photoluminescent bimetallic cluster [Ag10Cu6(bdppthi)2(C≡CPh)12(MeOH)2(H2O)](ClO4)4 ( 1 , bdppthi=N,N’-bis(diphenylphosphanylmethyl)-tetrahydroimidazole} was synthesized from the PNNP type ligand bdppthi generated in-situ. Upon excitation at 365 nm, 1 exhibited strong phosphorescent emission at 630 nm, which was selectively quenched by NH3 in air or water. The sensing of NH3 was rapid and recoverable, with detection limits of 53 ppm (v/v) in N2 and 21 μmol/L (0.36 ppm, w/w) for NH3 ⋅ H2O in water. Cluster 1 could potentially serve as a bifunctional chemical sensor for the efficient detection of ammonia in waste-gas and waste-water. 相似文献
3.
João Marcos G. Barbosa Milenna K. Fernandes Rodrigues Lurian C. David Taynara C. e Silva Danielly A. Fortuna Lima Naiara Z. Pereira Emmanuel B. D'Alessandro Anselmo E. de Oliveira Paulo H. Jorge da Cunha Maria Clorinda S. Fioravanti Nelson R. Antoniosi Filho 《Biomedical chromatography : BMC》2020,34(11):e4935
An innovative volatolomic approach employs the detection of biomarkers present in cerumen (earwax) to identify cattle intoxication by Stryphnodendron rotundifolium Mart., Fabaceae (popularly known as barbatimão). S. rotundifolium is a poisonous plant with the toxic compound undefined and widely distributed throughout the Brazilian territory. Cerumen samples from cattle of two local Brazilian breeds (‘Curraleiro Pé-Duro’ and ‘Pantaneiro’) were collected during an experimental intoxication protocol and analyzed using headspace (HS)/GC–MS followed by multivariate analysis (genetic algorithm for a partial least squares, cluster analysis, and classification and regression trees). A total of 106 volatile organic metabolites were identified in the cerumen samples of bovines. The intoxication by S. rotundifolium influenced the cerumen volatolomic profile of the bovines throughout the intoxication protocol. In this way, it was possible to detect biomarkers for cattle intoxication. Among the biomarkers, 2-octyldecanol and 9-tetradecen-1-ol were able to discriminate all samples between intoxicated and nonintoxicated bovines. The cattle intoxication diagnosis by S. rotundifolium was accomplished by applying the cerumen analysis using HS/GC–MS, in an easy, accurate, and noninvasive way. Thus, the proposed bioanalytical chromatography protocol is a useful tool in veterinary applications to determine this kind of intoxication. 相似文献
4.
Mitsuki Yamashita Yuna Kawasumi Yuki Tachibana Dr. Shinnosuke Horiuchi Dr. Koji Yamamoto Prof. Tetsuro Murahashi 《Chemistry (Weinheim an der Bergstrasse, Germany)》2019,25(5):1212-1216
Although small cyclic- and open-chain unsaturated hydrocarbon anions such as cyclopentadienide and open-chain pentadienide are used as the strongly electron-donating auxiliary ligands for metal complexes, more extended π-conjugated unsaturated hydrocarbon anions have rarely been used in coordination chemistry, despite their potential ability to serve as the multiply bridging π-ligands for metal clusters. This work reports isolation of metal chain clusters bearing the multi-dentate, open-chain extended unsaturated hydrocarbon anion ligands. The extended open-chain π-conjugated polyenyl ligands could effectively stabilize oxidized palladium chains, including an unprecedented [Pd4]4+ chain. 相似文献
5.
Rizwan Ahmad Niyaz Ahmad Fatimah AlOthman Haya Mohammad Fatimah AlZahrani 《Biomedical chromatography : BMC》2020,34(1):e4712
Coffee and tea are the most widely consumed beverages worldwide. However, the consumer may be unaware of the exact amount of methyl xanthine (MX, i.e. caffeine [C], theobromine [TB] and theophylline [TH]) consumed, as most of the products do not list the proper amounts. This may lead to serious risks including cardiovascular, kidney and stimulant effects. The aim of the study was to determine the MX amount in ready-to-use beverages (coffee and tea) collected from various outlets in the city of Al-Khobar, Saudi Arabia. Forty different samples of espresso, black coffee and red tea were collected. A fast, reliable and efficient UHPLC–DAD method was developed and validated for MX determination. Total lipids were extracted and fractionated in order to determine glycolipids, phospholipids and neutral lipids. The r2 value for the method was 0.980–0.988 in a linearity range of 0.5–200 ppm. The range for MX (C [0.02–2.39 mg/ml], TB [0.00–0.10 mg/ml] and TH [0.00–0.004 mg/ml]) and total lipids was 1–5 g. The amount of glycolipids (3.1 g) was higher among the lipid fractions followed by phospholipids (1.8 g) and neutral lipids (0.25 g). In general, espresso beverages (20–30 ml) contained high amounts of MX whereas black coffee beverages contained high amount of lipids. Most of the beverages expressed C, TB, TH, lipids or their fractions; however, the product with high amounts of MX and lipids at the same time was espresso (brands Chemistry and Wogard). Although the MX and lipid levels in these beverages well below the allowed limits, care must still be taken, especially when using the beverages with high serving volumes (200–250 ml) or coffee prepared via the filter method i.e. black coffee, using a high temperature for a longer time. 相似文献
6.
7.
利用国家同步辐射实验室合肥光源的真空紫外同步辐射,使NO分子和Ar原子混合物的超声分子束发生光电离,测量了Ar,NO和异类团簇Ar·NO的光电离效率谱. 在谱中,在与Ar原子的共振线对应的能量区域(11.5—12.0 eV)观察到一个强的类共振结构. 这个结果表明,在异类团簇Ar·NO的内部,稀有气体Ar原子的激发能转移到与它接触的分子NO上,使分子NO发生电离.
关键词:
Ar·NO团簇
同步辐射
光电离
能量转移 相似文献
8.
南丛 《陕西师范大学学报(自然科学版)》2008,(Z2)
在对目前生态功能区划众多方法进行比较的基础上,将GIS技术应用到陕西省宝鸡市凤县生态功能区划中。根据研究区生态环境要素、生态环境敏感性及生态服务功能的差异,把区域划分成四个不同的生态功能区,即北部森林生态重点保护区,中部林、药、养殖、矿产限制开发区,中部粮、椒、果、城镇与贸易重点开发区,南部生物多样性保护与生态旅游区,并综合考虑区域实际情况进行深一步规划研究。 相似文献
9.
从中小企业跨国经营的实践来看,中小企业在国际市场上的竞争力仍比较弱,必须寻求新的国际化经营途径,才能促进企业迅速成长,提高在国际市场上的竞争力。大量的实证研究表明,中小企业集群式跨国经营才是中小企业进军国际市场的最佳选择。本文从目前制约中小企业跨国经营的主要因素入手,分析了中小企业集群式跨国经营的优势,阐述了促进中小企业集群式跨国经营的六条对策。 相似文献
10.