Re-evaluation of the Mn(salen) mediated epoxidation of alkenes by means of the B3LYP*density functional

被引：27
|
作者：
Jacobsen, H
Cavallo, L
机构：
[1] KemKom, Ottawa, ON K1Y 1X1, Canada
[2] Univ Salerno, Dept Chem, I-84081 Baronissi, SA, Italy
来源：
PHYSICAL CHEMISTRY CHEMICAL PHYSICS | 2004年 / 6卷 / 13期
关键词：
D O I：
10.1039/b402188f
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
摘要：
The title reaction has been subjected to a density functional study utilising the newly proposed B3LYP* hybrid functional (M. Reiher, O. Salomon, and B. A. Hess, Theor. Chem. Acc., 2001, 107, 48). The results are compared to the standard approaches for pure and hybrid density functional calculations BLYP and B3LYP, respectively. The molecules considered in the present work generally constitute open shell transition metal complexes.. and it was found that the B3LYP* values are in better quantitative agreement with B3LYP values, but in better qualitative agreement with BLYP values.
引用
收藏
页码：3747 / 3753
页数：7
相关论文
共 50 条
  • [1] The B3LYP hybrid density functional study on solids
    Chen Z.-Y.
    Yang J.-L.
    Frontiers of Physics in China, 2006, 1 (3): : 339 - 343
  • [2] Performance of B3LYP density functional methods for a large set of organic molecules
    Tirado-Rives, Julian
    Jorgensen, William L.
    JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2008, 4 (02) : 297 - 306
  • [3] Aromatic C-H bond rupture; a Density Functional, B3LYP, study
    Kubba, RM
    ZEITSCHRIFT FUR NATURFORSCHUNG SECTION A-A JOURNAL OF PHYSICAL SCIENCES, 2005, 60 (11-12): : 861 - 862
  • [4] Electronic structure of MnO and CoO from the B3LYP hybrid density functional method
    Feng, XB
    PHYSICAL REVIEW B, 2004, 69 (15) : 155107 - 1
  • [5] Studies on heats of formation for tetrazole derivatives with density functional theory B3LYP method
    Chen, ZX
    Xiao, JM
    Xiao, HM
    Chiu, YN
    JOURNAL OF PHYSICAL CHEMISTRY A, 1999, 103 (40): : 8062 - 8066
  • [6] B3LYP density functional study on spectroscopic properties of CuO- and CuS-
    Midda, S
    Bera, NC
    Das, AK
    INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 2005, 105 (01) : 43 - 47
  • [7] Nature of the transition structure for alkene epoxidation by peroxyformic acid, dioxirane, and dimethyldioxirane: A comparison of B3LYP density functional theory with higher computational levels
    Bach, RD
    Glukhovtsev, MN
    Gonzalez, C
    Marquez, M
    Estevez, CM
    Baboul, AG
    Schlegel, HB
    JOURNAL OF PHYSICAL CHEMISTRY A, 1997, 101 (34): : 6092 - 6100
  • [8] Vibrational computations beyond the harmonic approximation: Performances of the B3LYP density functional for semirigid molecules
    Carbonniere, P
    Lucca, T
    Pouchan, C
    Rega, N
    Barone, V
    JOURNAL OF COMPUTATIONAL CHEMISTRY, 2005, 26 (04) : 384 - 388
  • [9] Comment on "B3LYP density functional study on spectroscopic properties of CuO- and CuS-"
    Maroulis, G
    INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 2006, 106 (07) : 1721 - 1721
  • [10] Eclipsed isomer of C20 fullerene by the hybrid density functional B3LYP methods
    Lee, Kee
    Cho, YoungJae
    ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2017, 254
12345