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101.
分子拓扑指数在晶格能中的应用凌天才(重庆师范学院化学系重庆630047)关键词拓扑指数,晶格能分子拓扑指数实际上是分子图的不变量。自wiener ̄[1]于1947年首次提出wiener指数并用以关联烃类的沸点等数据以来,分子拓扑指数广泛用于关联与预测... 相似文献
102.
Let f C[a, b]. LetP be a subset ofC[a, b], L b – a be a given real number. We say thatp P is a best approximation tof fromP, with arc length constraintL, ifA[p]
b
a
[1 + (p(x))
2]dx L andp – f q – f for allq P withA[q] L. represents an arbitrary norm onC[a, b]. The constraintA[p] L might be interpreted physically as a materials constraint.In this paper we consider the questions of existence, uniqueness and characterization of constrained best approximations. In addition a bound, independent of degree, is found for the arc length of a best unconstrained Chebyshev polynomial approximation.The work of L. L. Keener is supported by the National Research Council of Canada Grant A8755. 相似文献
103.
Chi Chen Chang‐Wei Su Chun‐Wei Yeh Hui‐Ling Hu Jhy‐Der Chen Ju‐Chun Wang 《中国化学会会志》2006,53(2):299-303
The reaction of N,N′‐di(2‐pyridyl)formamidine (HDpyF) with MnCl2‐4H2O afforded the complex MnCl2(HDpyF), which was characterized by X‐ray crystallography. The HDpyF ligand chelates to the Mn(II) center through the first and the third nitrogen atoms to form a six‐membered ring, leaving the second and the fourth nitrogen atoms uncoordinated. The HDpyF ligand is crystallographically disordered such that two different molecules can be solved. The neutral HDpyF ligand adopts the new s‐cis‐syn‐s‐trans conformation. 相似文献
104.
Samuel C. Perry Pui-ki Leung Ling Wang Carlos Ponce de León 《Current Opinion in Electrochemistry》2020
CO2 reduction processes continue to be developed for electrosynthesis, energy storage applications, and environmental remediation. A number of promising materials have shown high activity and selectivity to target reduction products. However, the progress has been mainly at a small laboratory scale, and the technical challenges of large scale CO2 reduction have not been considered adequately. This review covers recent advancements in catalyst materials and cell designs. The leading materials for CO2 reduction to a number of useful products are presented with their corresponding cell and reactor designs. The latest efforts to progress to industrially relevant scales are discussed, along with the challenges that must be met for carbon dioxide reduction to be a viable route for mass scale production. 相似文献
105.
106.
[reaction: see text] A stereoselective synthesis of (-)-ilimaquinone (4) is presented. The synthetic strategy is based on a novel radical decarboxylation and quinone addition methodology that produces quinone 7 from reaction of thiohydroxamic acid derivative 8 with benzoquinone (9). Final functionalization of 7 to ilimaquinone (4) is achieved by exploring the electronic effects of the residual thiopyridyl group. 相似文献
107.
Reactions of the substituted 2‐formyl chromones with aroylhydrazines gave corresponding 2‐(aroylhydrazonomethylidyne) chromones. Then 2‐(3′‐acetyl‐5′‐aryl‐2′,3′‐dihydro‐1′,3′,4′‐oxadiazol‐2′‐yl) chromones were prepared by these 2‐(aroylhydrazonomethylidyne) chromones under refluxing with Ac2O. All target compounds were characterized through elemental analysis and IR, 1H NMR, MS. 相似文献
108.
The stereoselective synthesis of (2R,4R)-2-N-tert-butyloxycarbonyl amino-4,5-epoxido-valeric acid methyl ester 8,which is the key intermediate for the synthesis of (2′S,2R)-3-trans-nitrocyclopropyl-alanine,was first accomplished. 相似文献
109.
Qiang Xu Prof. Dr. Nobuko Tsumori Prof. Dr. Ling Jiang Masanobu Kondo Ryuichi Arakawa Prof. Dr. 《化学:亚洲杂志》2007,2(5):599-608
Carbonyldinitrosyltris(fluorosulfato)tungstate(II) and ‐molybdate‐(II) anions, [fac‐M(CO)(NO)2(SO3F)3]? (M=W, Mo), which are novel weakly coordinating anions that contain a metal carbonyl/nitrosyl moiety, have been generated in fluorosulfonic acid and completely characterized by multinuclear NMR, IR, and Raman spectroscopy as well as ESI mass spectrometry. ESI MS measurements performed for the first time on a superacidic solution system unambiguously reveal the formation of the monoanionic, mononuclear W and Mo complexes formulated as [M(CO)(NO)2(SO3F)3]? (M=W, Mo). Multinuclear NMR spectroscopic studies at natural abundance and 13C and 15N enrichment clearly indicate the presence of one CO ligand, two equivalent NO ligands, and two types of nonequivalent SO3F? groups in a 2:1 ratio. The IR and Raman spectra reveal that the two equivalent NO ligands have a cis conformation, thus indicating a fac structure. Density functional calculations at the B3LYP level of theory predict that these anions have a singlet ground state (1A′) with a Cs symmetry along with C–O and N–O vibrational frequencies that are in agreement with the experimental observations. Mulliken population analysis shows that the monovalent negative charge is dispersed on the bulky sphere, the surface of which is covered by all the negatively charged O and F atoms with charge densities much lower than SO3F?, suggesting that [fac‐M(CO)(NO)2(SO3F)3]? (M=W, Mo) are weakly nucleophilic and poorly coordinating anions. 相似文献
110.
A study of the dynamical molecular structure of a dilute polar fluid is reported, in which 13C spin-lattice relaxation times of decanol in deuterated cyclohexane are presented for the individual carbon atoms, and the results are discussed in the context of viscosity data of decanol in alkane systems. The two techniques provide complementary information about the mobility of the alcohol chains and the onset of multimer formation, which is also pertinent to the dynamics of electron solvation in the same systems. 相似文献