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1.
Pedro lvarez‐Boo Jos Sergio Casas Alfonso Castieiras María Delfina Couce Eduardo Freijanes Eva Novoa Jos Sordo 《应用有机金属化学》2003,17(9):725-729
Reaction of dichloro‐ and dibromodimethyltin(IV) with 2‐(pyrazol‐1‐ylmethyl)pyridine (PMP) afforded [SnMe2Cl2(PMP)] and [SnMe2Br2(PMP)] respectively. The new complexes were characterized by elemental analysis and mass spectrometry and by IR, Raman and NMR (1H, 13C) spectroscopies. Structural studies by X‐ray diffraction techniques show that the compounds consist of discrete units with the tin atom octahedrally coordinated to the carbon atoms of the two methyl groups in a trans disposition (Sn? C = 2.097(5), 2.120(5) Å and 2.110(6), 2.121(6) Å in the chloro and in the bromo compounds respectively), two cis halogen atoms (Sn? Cl = 2.4908(16), 2.5447(17) Å; Sn? Br = 2.6875(11), 2.7464(9) Å) and the two donor atoms of the ligand (Sn? N = 2.407(4), 2.471(4) Å and 2.360(5), 2.455(5) Å). In both cases, the Sn? N(pyridine) bond length is markedly longer than the Sn? N(pyrazole) distance. Copyright © 2003 John Wiley & Sons, Ltd. 相似文献
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Soderstrom E McKenna JA Abrams GS Adolphsen CE Averill D Ballam J Barish BC Barklow T Barnett BA Bartelt J Bethke S Blockus D Bonvicini G Boyarski A Brabson B Breakstone A Bulos F Burchat PR Burke DL Cence RJ Chapman J Chmeissani M Cords D Coupal DP Dauncey P DeStaebler HC Dorfan DE Dorfan JM Drewer DC Elia R Feldman GJ Fernandes D Field RC Ford WT Fordham C Frey R Fujino D Gan KK Gero E Gidal G Glanzman T Goldhaber G Gomez Cadenas JJ Gratta G Grindhammer G Grosse-Wiesmann P Hanson G Harr R 《Physical review letters》1990,64(25):2980-2983
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Komamiya S Abrams GS Adolphsen CE Averill D Ballam J Barish BC Barklow T Barnett BA Bartelt J Bethke S Blockus D Bonvicini G Boyarski A Brabson B Breakstone A Bulos F Burchat PR Burke DL Cence RJ Chapman J Chmeissani M Cords D Coupal DP Dauncey P DeStaebler HC Dorfan DE Dorfan JM Drewer DC Elia R Feldman GJ Fernandes D Field RC Ford WT Fordham C Frey R Fujino D Gan KK Gatto C Gero E Gidal G Glanzman T Goldhaber G Gomez Cadenas JJ Gratta G Grindhammer G Grosse-Wiesmann P Hanson G Harr R 《Physical review letters》1990,64(24):2881-2884
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DFT computational study of the mechanism of allyl halides carbonylation catalyzed by nickel tetracarbonyl 总被引:1,自引:0,他引:1
Bottoni A Miscione GP Novoa JJ Prat-Resina X 《Journal of the American Chemical Society》2003,125(34):10412-10419
A theoretical investigation at the DFT(B3LYP) level on the carbonylation reaction of allyl bromide catalyzed by nickel tetra-carbonyl Ni(CO)(4) is discussed. The computational results show the following: (i) Three main steps characterize the catalytic cycle: (a) an oxidative addition step, (b) a carbonylation step, and (c) a reductive elimination step where the acyl product is obtained and the catalyst is regenerated. (ii) Both Ni(CO)(3) and Ni(CO)(4) complexes can behave as "active" catalytic species. (iii) The oxidative addition leads to the formation of either eta(3) or eta(1)-allyl nickel complexes, which are involved in a fast equilibrium. (iv) The carbonylation occurs much more easily on the eta(1) than on the eta(3) intermediates. 相似文献
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Paital AR Mitra T Ray D Wong WT Ribas-Ariño J Novoa JJ Ribas J Aromí G 《Chemical communications (Cambridge, England)》2005,(41):5172-5174
Based on a combined theoretical-experimental study, we propose that substituted m-phenylene ligands (m-N-Phi-N) can act as tuneable strong ferromagnetic couplers connecting Cu(II) ions; a new complex presenting that bridge with J close to +15 cm(-1) has been suggested and synthesized. 相似文献
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The interaction energy of a [Au{C(NHMe)2}2]+ ... [Au{C(NHMe)2}2]+ dimer is investigated using the MP2 method and the LANL2DZ basis set when isolated or embedded in ionic an [Au{C(NHMe)2}2]2anion2 aggregate, a good model for the environment that these dimers feel in ionic crystals. A repulsive interaction energy is obtained when the dimer is isolated. However, it is possible to find short AuI ... AuI separations in [Au{C(NHMe)2}2]2anion2 aggregates, because in these aggregates the sum of the cation ... anion interactions overweight the sum of the cation ... cation plus anion...anion interactions. This explains why short AuI ... AuI separations are found in ionic crystals. The AuI ... AuI interaction found in [Au{C(NHMe)2}2]2 anion2 aggregates shows the same features observed in energetically stable dimers presenting AuI... AuI bonds. This makes appropriate to use the name counterion-mediated bonds for the AuI... AuI interactions found in [Au{C(NHMe)2}2]2 anion2 aggregates and ionic crystals. 相似文献
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