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991.
Huber GW Cortright RD Dumesic JA 《Angewandte Chemie (International ed. in English)》2004,43(12):1549-1551
992.
993.
Christian P Rajaraman G Harrison A McDouall JJ Raftery JT Winpenny RE 《Dalton transactions (Cambridge, England : 2003)》2004,(10):1511-1512
Structural, magnetic and theoretical studies of an octanuclear chromium(III) wheel are reported, containing hydroxide and pivalate bridges. 相似文献
994.
Song Y Challa SR Medforth CJ Qiu Y Watt RK Pena D Miller JE van Swol F Shelnutt JA 《Chemical communications (Cambridge, England)》2004,(9):1044-1045
Nanotubes prepared by the self-assembly of D-Phe-D-Phe molecules are investigated by electron microscopy and Monte Carlo simulations; the nanotubes appear to be porous and are capable of forming novel peptide-nanotube platinum-nanoparticle composites. 相似文献
995.
Cytochrome p450(BioI)(CYP107H1) is believed to supply pimelic acid equivalents for biotin biosynthesis in Bacillus subtilis: we report here that the mechanistic pathway adopted by this multifunctional p450 for the in-chain cleavage of fatty acids is via consecutive formation of alcohol and threo-diol intermediates, with the likely absolute configuration of the intermediates also reported. 相似文献
996.
Multistage mass spectrometry experiments have been used to synthesize and study the reactions of (CH3)2M-(M = Cu and Ag) with methyl iodide in the gas phase. While the dimethylcuprate ion (M = Cu) reacts with CH3I via C-C bond cross coupling, its silver congener is unreactive. The experimental results are consistent with MP2/6-31++G** ab initio calculations, which reveal that the preferred mechanism for Cu involves the formation of a T-shaped Cu transition state. [reaction: see text] 相似文献
997.
James K.G. Watson 《Journal of Molecular Spectroscopy》2004,228(2):645-658
The molecular kinetic-energy operator for general internal coordinates is formulated in terms of simple generalisations of the matrices A, B, α, and β of Crawford. A new matrix γ of the gradients of the translational and rotational constraints facilitates the calculation of the β matrix. It is shown that the kinetic pseudo-potential U is most conveniently calculated as an atomic sum, and results are given for valence coordinates in various types of molecules. 相似文献
998.
Fifty different carbon–hydrogen distances have been predicted from ab initio MP2/6-311+G(d,p) calculations, which range from a short value of 1.0611 Å for HCNO to a long value of 1.1044 Å for H2CO. The values include those predicted for a series of methyl (CH3) moieties where the two different C–H distances vary by as much as 0.005 Å. These predicted values are compared to r
0(C–H) distances obtained from the isolated carbon–hydrogen stretching frequencies, as well as to r
0 or r
s
parameters obtained from microwave data. Except for the very short C–H bonds, the ab initio values from the MP2/6–311+G(d,p) calculations can be used for the carbon–hydrogen distances with error limits of ± 0.003 Å. By utilizing the spectral data from CD3CClO, it is shown that combination bands in the C–H stretching region could cause problems in the identification of the isolated C–H stretching frequency from the CD2HCClO isotopomer. The value of the ab initio predicted C–H distances for checking unusually long or short r
s
(C–H) or r
0 values is demonstrated. 相似文献
999.
Rigby JH Laxmisha MS Hudson AR Heap CH Heeg MJ 《The Journal of organic chemistry》2004,69(20):6751-6760
An efficient protecting group controlled regioselective chromium(0)-mediated three-component higher order cycloaddition of tethered diynes with cyclic trienes that generates five rings and six stereogenic centers in one step is described. Following a sequence of reactions featuring a chemoselective Baeyer-Villiger rearrangement and a regioselective cyclopropane hydrogenolysis, the total synthesis of 9-epi-pentalenic acid was achieved. 相似文献
1000.
Although the contortions required are unprecedented, the benzynes formed by the fluoride-induced elimination of TMSOTf from o-trimethylsilyl [6]- and [7]-helicenol triflates add to another ring of the helicenes rather than to an external furan molecule. 相似文献