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91.
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93.
[reaction: see text] A molecular shuttle containing an alpha-CD macrocycle, an azobenzene unit, and two different fluorescent naphthalimide units was synthesized. The cis-trans photoisomerization of the azobenzene unit resulted in the motion of the CD macrocycle on the track. Because of the easy regulation and full reversibility of the fluorescence change of the two stopper units, the molecular shuttle could be used as a molecular storage medium or switch with all-optical inputs and outputs. 相似文献
94.
95.
A novel route for waste water treatment: photo-assisted Fenton degradation of dye pollutants accumulated in natural polyelectrolyte microshells 总被引:2,自引:0,他引:2
The efficient accumulation of dyes in constructed natural polyelectrolyte microshells under moderate conditions, combined with the photo-assisted Fenton reagent, opens a new route for the effective elimination of dye pollutants from waste water. 相似文献
96.
Reactions of the extremely labile molybdenocene olefin complexe Mo(η5-C5H5)2[(Z)-C6H5CH=CHC6H5] with heteroallenes X=C=Y (X=C=Y = CS2, (p-tolyl)NCN(p-tolyl), (C6H5)2CCO) gives the corresponding heteroallene complexes of molybdenocene Mo(η5-C5H5)2(X=C=Y) in high yields. Spectroscopic data clearly indicate a dihapto-coordination of the heteroallenes via the C=X bond (X = O, S, N). 相似文献
97.
98.
Shujun Su 《Journal of Molecular Structure》1998,430(1-3):137-148
The potential energy hypersurface of the ground triplet states of the BNO-BON-NBO system has been investigated using traditional ab initio electronic structure theory. The molecules studied have the molecular formula BON and include three linear and three angular species, and two transition states for the isomerization of an angular N-B-O to an angular B-O-N and a linear B-NO, respectively. All stationary points on the BNO-BON-NBO isomerization potential energy surface have been characterized employing UMP2, UMP4, and Gaussian-2 (G2) theory with the 6-311G(d), 6-311G(2d), and TZ2P basis sets. The isomerization for an angular N-BO to the linear B-NO has a lower energy barrier than that of the former to an angular B-ON. Energetics are presented with G2 energies. Two sets of resonance structures for both bent B-NO (boron nitrosyl) and B-ON (boron isonitrosyl) were proposed and the bonding in the two species was analyzed. For the purpose of comparison, the density functional theory based hybrid methods B3LYP/6-311G(d) and B3LYP/TZ2P have also been applied to both geometry optimization and single-point calculations. It is found that the B3LYP prediction of the nature of the linear B-O is contradictory to that made by all MPn(n = 2 and 4) calculations. The cause for this contradiction is discussed. 相似文献
99.
A novel compound, [Co(phen)3][V10O26]·H2O, was hydrothermally synthesized and characterized by single-crystal X-ray diffraction. This compound crystallizes in the orthorhombic space group Ccca with a=13.447(3), b=29.936(6), c=23.252(5) Å, V=9360(3) Å3, Z=8 and R=0.0285. Data were collected on a Rigaku R-AXIS RAPID IP diffractometer at 293 K in the range of 1.36<θ<24.99°. The structure of the compound consists of vanadium oxide layers, which are built up from the infinite VO4 chains by corners and edges sharing. The [Co(phen)3]2+ complexes occupy the interlayer space and contact each other via π−π stacking interactions of the phen groups to form infinite one-dimensional chains. 相似文献
100.
Herein, we present results from MD simulations of the Michaelis complex formed between the B. cereus zinc-beta-lactamase enzyme and benzylpenicillin. The structural and dynamical effects induced by substrate-binding, the specific role of the conserved residues, and the near attack conformers of the Michaelis complex are discussed. Quantum chemical methods (HF/6-31G* and B3LYP/6-31G*) are also applied to study the hydrolysis reaction of N-methylazetidinone catalyzed by a monozinc system consisting of the side chains of the histidine residues (His86, His88, and His149) complexed with Zn-OH and the side chains of Asp90 and His210. From this model system, we built molecular-mechanics representations of the prereactive complex and transition state configurations docked into the active site. Linear-scaling semiempirical calculations coupled with a continuum solvent model were then performed on these static models. We propose that the experimental rate data for the B. cereus enzyme is compatible with a one-step mechanism for the hydrolysis of beta-lactam substrates in which His210 acts as a proton donor. 相似文献