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题名: 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
作者: 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
发表日期: 2005-01-21
DOI: 10.1002/ejic.200400660
期: 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
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)
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
语种: 英语
WOS记录号: WOS:000227032900011
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/139851
Appears in Collections:中国科学院大连化学物理研究所_期刊论文

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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

Recommended Citation:
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.
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