Evidence for a stable Ti(IV) metallocene dihydrogen complex from ab initio molecular dynamics

被引:52
|
作者
Margl, PM [1 ]
Woo, TK [1 ]
Blöchl, PE [1 ]
Ziegler, T [1 ]
机构
[1] Univ Calgary, Dept Chem, Calgary, AB T2N 1N4, Canada
关键词
D O I
10.1021/ja973114s
中图分类号
O6 [化学];
学科分类号
0703 ;
摘要
引用
收藏
页码:2174 / 2175
页数:2
相关论文
共 50 条
  • [1] AB-INITIO MOLECULAR-DYNAMICS STUDY OF METALLOCENE CATALYZED ETHYLENE POLYMERIZATION
    IARLORI, S
    BUDA, F
    VANDOREMAELE, G
    MEIER, RJ
    MACROMOLECULAR SYMPOSIA, 1995, 89 : 369 - 372
  • [2] Complex surface reconstructions solved by ab initio molecular dynamics
    G. Kresse
    W. Bergermayer
    R. Podloucky
    E. Lundgren
    R. Koller
    M. Schmid
    P. Varga
    Applied Physics A, 2003, 76 : 701 - 710
  • [3] Thermal fluctuations of the unusually symmetric and stable superoxide tetrahydrate complex: An ab initio molecular dynamics study
    Kuo, IFW
    Tobias, DJ
    JOURNAL OF PHYSICAL CHEMISTRY A, 2002, 106 (46) : 10969 - 10976
  • [4] Complex surface reconstructions solved by ab initio molecular dynamics
    Kresse, G
    Bergermayer, W
    Podloucky, R
    Lundgren, E
    Koller, R
    Schmid, M
    Varga, P
    APPLIED PHYSICS A-MATERIALS SCIENCE & PROCESSING, 2003, 76 (05): : 701 - 710
  • [5] Ab initio molecular dynamics evidence of a new stable symmetric Cs structure for N(OH)3
    Jolibois, F.
    Maron, L.
    Ramirez-Solis, A.
    CHEMICAL PHYSICS LETTERS, 2007, 435 (1-3) : 34 - 38
  • [6] Local structure of liquid Ti:: Ab initio molecular dynamics study
    Lee, Byeongchan
    Lee, Geun Woo
    JOURNAL OF CHEMICAL PHYSICS, 2008, 129 (02)
  • [7] AB-INITIO MOLECULAR-DYNAMICS STUDY OF METALLOCENE-CATALYZED ETHYLENE POLYMERIZATION
    MEIER, RJ
    VANDOREMAELE, GHJ
    IARLORI, S
    BUDA, F
    JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1994, 116 (16) : 7274 - 7281
  • [8] Ab initio molecular dynamics study of metallocene-catalysed ethylene polymerisation: Temperature effects
    vanDoremaele, GHJ
    Meier, RJ
    Iarlori, S
    Buda, F
    JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, 1996, 363 (03): : 269 - 278
  • [9] Ab initio molecular dynamics study of Se(IV) species in aqueous environment
    Borah, Sangkha
    Kumar, P. Padma
    PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2016, 18 (38) : 26755 - 26763
  • [10] An Ab Initio Molecular Dynamics Study on the Hydrolysis of the Po(IV) Aquaion in Water
    Ayala, Regla
    Spezia, Riccardo
    Vuilleumier, Rodolphe
    Manuel Martinez, Jose
    Pappalardo, Rafael R.
    Sanchez Marcos, Enrique
    JOURNAL OF PHYSICAL CHEMISTRY B, 2010, 114 (40) : 12866 - 12874