Influence of chelate substituents on the structure and spin state of unsaturated [N(SiMe2CH2PtBu2)2]Ru-X

被引：16

作者：

Yang, Xiaofan ^{[1
]}

Walstrom, Amy ^{[1
]}

Tsvetkov, Nikolay ^{[1
]}

Pink, Maren ^{[1
]}

Caulton, Kenneth G. ^{[1
]}

机构：

[1] Indiana Univ, Dept Chem, Bloomington, IN 47405 USA

来源：

INORGANIC CHEMISTRY | 2007年 / 46卷 / 11期

关键词：

D O I：

10.1021/ic070283x

中图分类号：

O61 [无机化学];

学科分类号：

070301 ; 081704 ;

摘要：

Density functional theory calculations on the conformational preferences in the two fused five-membered rings of anionic N(SiR2CH2PR'(2))(2) chelated to RuX+ are compared to several experimental structures (X = halide). The calculations consider the structures of both singlet and triplet states and reveal that both the four Bu-t groups and the crowded juncture (N(SiMe2)(2)) of the two rings must be included computationally to understand the observed structures. Computational experiments with different substituents R and R' show the reality of N -> Ru pi donation. The cases where X = H and CH3 are also studied.

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页码：4612 / 4616

页数：5

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共 37 条

[1] A succession of isomers of ruthenium dihydride complexes. Which one is the ketone hydrogenation catalyst? [J].

Abbel, R ;

Abdur-Rashid, K ;

Faatz, M ;

Hadzovic, A ;

Lough, AJ ;

Morris, RH .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 2005, 127 (06) :1870-1882

[2] Mixed metal bis(μ-oxo) complexes with [CuM(μ-O)2]n+ (M = Ni(III) or Pd(II)) cores [J].

Aboelella, NW ;

York, JT ;

Reynolds, AM ;

Fujita, K ;

Kinsinger, CR ;

Cramer, CJ ;

Riordan, CG ;

Tolman, WB .

CHEMICAL COMMUNICATIONS, 2004, (15) :1716-1717

[3] DENSITY-FUNCTIONAL THERMOCHEMISTRY .3. THE ROLE OF EXACT EXCHANGE [J].

BECKE, AD .

JOURNAL OF CHEMICAL PHYSICS, 1993, 98 (07) :5648-5652

[4] DENSITY-FUNCTIONAL EXCHANGE-ENERGY APPROXIMATION WITH CORRECT ASYMPTOTIC-BEHAVIOR [J].

BECKE, AD .

PHYSICAL REVIEW A, 1988, 38 (06) :3098-3100

[5] Reactions of an amido hydrido complex of osmium, OsH(NHCMe2CMe2NH2)(PPh3)2:: HX addition, HX transfer, and ketone H2 hydrogenation [J].

Clapham, SE ;

Morris, RH .

ORGANOMETALLICS, 2005, 24 (04) :479-481

[6] GAUSSIAN-BASIS SETS FOR USE IN CORRELATED MOLECULAR CALCULATIONS .1. THE ATOMS BORON THROUGH NEON AND HYDROGEN [J].

DUNNING, TH .

JOURNAL OF CHEMICAL PHYSICS, 1989, 90 (02) :1007-1023

[7] Exploiting C3-symmetry in the dynamic coordination of a chiral trisoxazoline to copper(II):: improved enantioselectivity, and catalyst stability in asymmetric Lewis acid catalysis [J].

Foltz, C ;

Stecker, B ;

Marconi, G ;

Bellemin-Laponnaz, S ;

Wadepohl, H ;

Gade, LH .

CHEMICAL COMMUNICATIONS, 2005, (40) :5115-5117

[8] AMIDES OF THE PLATINUM GROUP-METALS [J].

FRYZUK, MD ;

MONTGOMERY, CD .

COORDINATION CHEMISTRY REVIEWS, 1989, 95 (01) :1-40

[9] THE 1992 ALCAN AWARD LECTURE EXCURSIONS AROUND THE PERIODIC-TABLE - LIGAND DESIGN IN INORGANIC-CHEMISTRY [J].

FRYZUK, MD .

CANADIAN JOURNAL OF CHEMISTRY-REVUE CANADIENNE DE CHIMIE, 1992, 70 (12) :2839-2845

[10] PHOSPHINE COMPLEXES OF YTTRIUM(III) - SYNTHESIS, REACTIVITY, AND FLUXIONAL BEHAVIOR OF YCL[N(SIME2CH2PME2)2]2 [J].

FRYZUK, MD ;

HADDAD, TS .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1988, 110 (24) :8263-8265

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