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Synthesis, characterization, and hydrolysis products of (eta(2)-tBu(2)pz)AlH(mu :eta(1),eta(1)-tBu(2)pz)(2)AlH2 - Structural characterization of a complex containing eta(1)-, eta(2)-, and mu :eta(1),eta(1)-pyrazolato ligands and a complex containing a terminal hydroxo ligand
Yu, ZK; Knox, JE; Korolev, AV; Heeg, MJ; Schlegel, HB; Winter, CH
关键词Hydrogen Bond n Ligands Aluminum Pyrazolato Ligands Molecular Orbital Calculations
刊名EUROPEAN JOURNAL OF INORGANIC CHEMISTRY
2005-01-21
DOI10.1002/ejic.200400660
2页:330-337
收录类别SCI
文章类型Article
WOS标题词Science & Technology ; Physical Sciences
类目[WOS]Chemistry, Inorganic & Nuclear
研究领域[WOS]Chemistry
关键词[WOS]PYRAZOLE-DERIVED LIGANDS ; ETA(2)-PYRAZOLATO LIGANDS ; ORGANOMETALLIC COMPLEXES ; COORDINATION CHEMISTRY ; ALUMINUM DICHLORIDE ; MOLECULAR-STRUCTURE ; TERT-BUTYLALUMINUM ; CRYSTAL-STRUCTURES ; ALUMOXANE HYDRIDE ; DERIVATIVES
英文摘要Treatment of alane-ethyldimethylamine with 3,5-di-tert-butylpyrazole (tBu(2)pzH) in a 2:3 molar ratio afforded [(eta(2)-tBu(2)pz)AlH( mu:eta(1),eta(1)-tBu(2)pz)(2)AlH2] in 57% yield. Hydrolysis of [(eta(2)-tBu(2)pz)AlH(mu:eta(1),eta(1)-tBu(2)pz)(2)AlH2] afforded variable mixtures of Al(tBu(2)pz)(3), [(eta(2)-tBu(2)pz)AlH(mu:eta(1),eta(1)-tBu(2)pz)(2)AlH(OH)], and [(eta(2)-tBu(2)pz)AlH(mu:eta(1), eta(1)-tBu(2)pz)(2)AlH(eta(1)-tBu(2)pz)]. The structures of all new complexes were assigned from spectral and analytical data. In addition, the X-ray crystal structures of [(eta(2)-tBu(2)pz)AlH(mu:eta(1),eta(1)-tBu(2)pz)(2)AlH(OH)] and [(eta(2)-tBu(2)pz)AlH(mu:eta(1), eta(1)-tBu(2)pz)(2)AlH(eta(1)-tBu(2)pz)] were determined. [(eta(2)-tBu(2)pz)AlH(mu:eta(1), eta(1)-tBu(2)pz)(2)AlH(OH)] crystallizes as a dimeric molecule, and contains two bridging pyrazolato ligands, one eta(2)-pyrazolato ligand, as well as terminal hydrido and hydroxo ligands. The hydroxo and eta(2)-pyrazolato ligands possess a syn-relationship within the dimer. The hydroxy group proton does not participate in dihydrogen bonding, and instead appears to be intramolecularly hydrogen- bonded to the pi-cloud of the eta(2)-pyrazolato ligand. The overall structure of [(eta(2)-tBu(2)pz)AlH(p:eta(1), eta(1)-tBu(2)pz)(2)AlH(eta(1)-tBu(2)pz)] is very similar to that of [(eta(2)-tBu(2)pz)AlH(p:eta(1),eta(1)-tBu(2)pz)(2)AlH(OH)], except that the eta(1)- and eta(2)-pyrazolato ligands have an anti-disposition within the dimer. Molecular orbital calculations were carried out on [(eta(2)- tBu(2)pz)AlH(p:eta(1),eta(1)-tBu(2)pz)2AlH(OH)] to understand the hydrogen bonding and the eta(2)-pyrazolato ligand coordination. The calculations predict that there is a 1.4 kcal/mol energy difference between eta(1)- and eta(2)-pyrazolato ligand coordination, which implies that the observed eta(2)-pyrazolato ligand occurs due to accommodation of the bulky tert-butyl groups. The intramolecular hydrogen bond between the hydroxo ligand proton and the pi-cloud of the eta(2)-pyrazolato ligand is estimated to have a bond strength of 3.7 kcal/mol. ((C) Wiley-VCH Verlag GmbH & Co. KGaA, 69451 Weinheim, Germany, 2005)
语种英语
WOS记录号WOS:000227032900011
引用统计
文献类型期刊论文
条目标识符http://cas-ir.dicp.ac.cn/handle/321008/139851
专题中国科学院大连化学物理研究所
作者单位1.Chinese Acad Sci, Dalian Inst Chem Phys, Dalian 116023, Peoples R China
2.Wayne State Univ, Dept Chem, Detroit, MI 48202 USA
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Yu, ZK,Knox, JE,Korolev, AV,et al. Synthesis, characterization, and hydrolysis products of (eta(2)-tBu(2)pz)AlH(mu :eta(1),eta(1)-tBu(2)pz)(2)AlH2 - Structural characterization of a complex containing eta(1)-, eta(2)-, and mu :eta(1),eta(1)-pyrazolato ligands and a complex containing a terminal hydroxo ligand[J]. EUROPEAN JOURNAL OF INORGANIC CHEMISTRY,2005(2):330-337.
APA Yu, ZK,Knox, JE,Korolev, AV,Heeg, MJ,Schlegel, HB,&Winter, CH.(2005).Synthesis, characterization, and hydrolysis products of (eta(2)-tBu(2)pz)AlH(mu :eta(1),eta(1)-tBu(2)pz)(2)AlH2 - Structural characterization of a complex containing eta(1)-, eta(2)-, and mu :eta(1),eta(1)-pyrazolato ligands and a complex containing a terminal hydroxo ligand.EUROPEAN JOURNAL OF INORGANIC CHEMISTRY(2),330-337.
MLA Yu, ZK,et al."Synthesis, characterization, and hydrolysis products of (eta(2)-tBu(2)pz)AlH(mu :eta(1),eta(1)-tBu(2)pz)(2)AlH2 - Structural characterization of a complex containing eta(1)-, eta(2)-, and mu :eta(1),eta(1)-pyrazolato ligands and a complex containing a terminal hydroxo ligand".EUROPEAN JOURNAL OF INORGANIC CHEMISTRY .2(2005):330-337.
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