Electronic structures of transition metal phosphorus monoxide complexes

被引：8

作者：

Bérces, A ^{[1
]}

Koentjoro, O ^{[1
]}

Sterenberg, BT ^{[1
]}

Yamamoto, JH ^{[1
]}

Tse, J ^{[1
]}

Carty, AJ ^{[1
]}

机构：

[1] Natl Res Council Canada, Steacie Inst Mol Sci, Ottawa, ON K1A 0R6, Canada

来源：

ORGANOMETALLICS | 2000年 / 19卷 / 21期

关键词：

D O I：

10.1021/om000274v

中图分类号：

O61 [无机化学];

学科分类号：

070301 ; 081704 ;

摘要：

Density functional theory calculations were carried out on the transition metal phosphorus monoxide complexes (NH2)(3)MoPO, [eta (5)-C5H5Mo(CO)(2)](3)PO, [eta (5)-C5H5W(CO)(2)](3)PO, [Ru-4(CO)(12)PO](-) [OS4(CO)(12)PO](-). and [Ru-5(CO)(15)PO](-.) The results indicate that pi -bonding dominates the interaction of PO with transition metal clusters and that electrostatic effects as well as orbital interactions, have a significant influence on the PO bond strength and can lead to IR frequencies above that of free PO.

引用

页码：4336 / 4343

页数：8

共 71 条

[61] CARBONYL DERIVATIVES OF MERCURY - SYNTHESIS, VIBRATIONAL AND C-13 MAS NMR-SPECTRA [J].

WILLNER, H ;

BODENBINDER, M ;

WANG, CQ ;

AUBKE, F .

JOURNAL OF THE CHEMICAL SOCIETY-CHEMICAL COMMUNICATIONS, 1994, (10) :1189-1190

[62] INFRARED-SPECTRA OF O-ATOM-PH3 REACTION-PRODUCTS TRAPPED IN SOLID ARGON [J].

WITHNALL, R ;

ANDREWS, L .

JOURNAL OF PHYSICAL CHEMISTRY, 1988, 92 (16) :4610-4619

[63] ABSORPTION-SPECTRA OF THE PO2 AND PO3 RADICALS IN SOLID ARGON [J].

WITHNALL, R ;

MCCLUSKEY, M ;

ANDREWS, L .

JOURNAL OF PHYSICAL CHEMISTRY, 1989, 93 (01) :126-129

[64] STRUCTURE OF TRANS-W(CO)4(CNC6H11) (CS) AND A CORRELATION OF NU(CS) FREQUENCIES WITH C-S BOND DISTANCES IN METAL THIOCARBONYL COMPLEXES [J].

WOODARD, SS ;

JACOBSON, RA ;

ANGELICI, RJ .

JOURNAL OF ORGANOMETALLIC CHEMISTRY, 1976, 117 (03) :C75-C80

[65] Phosphorus monoxide as a quadruply bridging ligand:: syntheses and x-ray crystal structures of Ru5(CO)15(μ4-PF) and [H2NCy2][Ru5(CO)15(μ4-PO)] [J].

Yamamoto, JH ;

Udachin, KA ;

Enright, GD ;

Carty, AJ .

CHEMICAL COMMUNICATIONS, 1998, (20) :2259-2260

[66] Precursors of quadruply bridging phosphorus monoxide ligands:: synthesis and structural characterization of a new family of anionic fluoro and alkoxyphosphinidene clusters Ru5(CO)15(μ4-PR) (R = NiPr2, NCy2, F, OMe, OEt, OiPr):: generation and structure of [H2NCy2][Ru5(CO)15(μ4,-PO)] [J].

Yamamoto, JH ;

Scoles, L ;

Udachin, KA ;

Enright, GD ;

Carty, AJ .

JOURNAL OF ORGANOMETALLIC CHEMISTRY, 2000, 600 (1-2) :84-93

[67] CO, CS, N2, PF3, AND CNCH3 AS SIGMA-DONORS AND PI-ACCEPTORS - THEORETICAL-STUDY BY THE HARTREE-FOCK-SLATER TRANSITION-STATE METHOD [J].

ZIEGLER, T ;

RAUK, A .

INORGANIC CHEMISTRY, 1979, 18 (07) :1755-1759

[68] APPROXIMATE DENSITY FUNCTIONAL THEORY AS A PRACTICAL TOOL IN MOLECULAR ENERGETICS AND DYNAMICS [J].

ZIEGLER, T .

CHEMICAL REVIEWS, 1991, 91 (05) :651-667

[69] THEORETICAL-STUDY OF THE ETHYLENE-METAL BOND IN COMPLEXES BETWEEN CU+, AG+, AU+, PT-0, OR PT-2+ AND ETHYLENE, BASED ON THE HARTREE-FOCK-SLATER TRANSITION-STATE METHOD [J].

ZIEGLER, T ;

RAUK, A .

INORGANIC CHEMISTRY, 1979, 18 (06) :1558-1565

[70]

ZIEGLER T, 1977, THEOR CHIM ACTA, V46, P1, DOI 10.1007/BF02401406

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