The reactivity of all-metal aromatic complexes: A theoretical investigation on the methane activation reaction

被引：14

作者：

Hu, Xingbang ^{[1
]}

Li, Haoran ^{[1
]}

Wang, Congmin ^{[1
]}

机构：

[1] Zhejiang Univ, Dept Chem, Hangzhou 310027, Peoples R China

来源：

JOURNAL OF PHYSICAL CHEMISTRY B | 2006年 / 110卷 / 29期

关键词：

D O I：

10.1021/jp063417l

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 recent finding of all-metal aromaticity enlightens us to explore the reactivity of all-metal aromatic complexes. The methane activation reaction was chosen for this purpose. The whole catalysis process of all-metal aromatics was investigated by theoretical calculation. The results reveal that the reaction barriers with all-metal aromatic complexes are far lower than that without any catalysts. All-metal aromatic complexes are predicted to have potential to be used as catalysts for the first time.

引用

页码：14046 / 14049

页数：4

共 54 条

[1] Mechanism of the methane → methanol conversion reaction catalyzed by methane monooxygenase:: A density functional study [J].

Basch, H ;

Mogi, K ;

Musaev, DG ;

Morokuma, K .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1999, 121 (31) :7249-7256

[2] Theoretical studies on the mechanism of the methane → methanol conversion reaction catalyzed by methane monooxygenase:: O-side vs N-side mechanisms [J].

Basch, H ;

Musaev, DG ;

Mogi, K ;

Morokuma, K .

JOURNAL OF PHYSICAL CHEMISTRY A, 2001, 105 (14) :3615-3622

[3] Bond dissociation energies of organic molecules [J].

Blanksby, SJ ;

Ellison, GB .

ACCOUNTS OF CHEMICAL RESEARCH, 2003, 36 (04) :255-263

[4] Beyond classical stoichiometry: Experiment and theory [J].

Boldyrev, AI ;

Wang, LS .

JOURNAL OF PHYSICAL CHEMISTRY A, 2001, 105 (48) :10759-10775

[5] All-metal aromaticity and antiaromaticity [J].

Boldyrev, AI ;

Wang, LS .

CHEMICAL REVIEWS, 2005, 105 (10) :3716-3757

[6] C-H BOND ACTIVATION BY METAL OXO SPECIES - OXIDATION OF CYCLOHEXANE BY CHROMYL CHLORIDE [J].

COOK, GK ;

MAYER, JM .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1994, 116 (05) :1855-1868

[7] Gold redox catalysis for selective oxidation of methane to methanol [J].

De Vos, DE ;

Sels, BE .

ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, 2005, 44 (01) :30-32

[8] Large scale ab initio quantum chemical calculation of the intermediates in the soluble methane monooxygenase catalytic cycle [J].

Dunietz, BD ;

Beachy, MD ;

Cao, YX ;

Whittington, DA ;

Lippard, SJ ;

Friesner, RA .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 2000, 122 (12) :2828-2839

[9] Methane-to-methanol oxidation by the hydrated iron(IV) oxo species in aqueous solution: A combined DFT and car-parrinello molecular dynamics study [J].

Ensing, B ;

Buda, F ;

Gribnau, MCM ;

Baerends, EJ .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 2004, 126 (13) :4355-4365

[10] Ring current and electron delocalisation in an all-metal cluster, Al2-4 [J].

Fowler, PW ;

Havenith, RWA ;

Steiner, E .

CHEMICAL PHYSICS LETTERS, 2002, 359 (5-6) :530-536

← 1 2 3 4 5 6 →