Energy analysis of metal–metal bonding in [RM–MR] (M=Zn, Cd, Hg; R=CH3, SiH3, GeH3, C5H5, C5Me5)

Pandey, Krishna K.

doi:10.1016/j.jorganchem.2006.10.067

Cited by 24 publications

(16 citation statements)

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“…41.9 and 67.2 kcal mol −1 , respectively, for [Zn 2 (η 5 ‐C 5 Me 5 ) 2 ]) 19. Some energy decomposition analyses have been performed for metal–metal bonds in [Zn 2 (η 5 ‐C 5 R 5 ) 2 ] and M 2 R 2 26. 28 For [Zn 2 (η 5 ‐C 5 Me 5 ) 2 ], Pandey26 and Kan28 come to similar conclusions.…”

Section: Theoretical Studiesmentioning

confidence: 85%

“…Some energy decomposition analyses have been performed for metal–metal bonds in [Zn 2 (η 5 ‐C 5 R 5 ) 2 ] and M 2 R 2 26. 28 For [Zn 2 (η 5 ‐C 5 Me 5 ) 2 ], Pandey26 and Kan28 come to similar conclusions. The bond dissociation energy for the ZnZn bond is close to 70 kcal mol −1 and has slightly more attractive contributions from classical electrostatic interactions than from orbital interactions (more than half ionic character).…”

Section: Theoretical Studiesmentioning

confidence: 85%

“…22 For mercury, the nature of the metal–metal bond in the hypothetical [Hg 2 (η 5 ‐C 5 R 5 ) 2 ] (R=H, Me) compounds was investigated using energy decomposition analysis 25. 26, 28 However, the presence of two η 5 ‐cyclopentadienyl ligands coordinated to mercury seems unrealistic72 (although it has been employed for comparison with the other Group 12 elements),28 while the η 1 ‐coordination studied by Philpott and Kawazoe in [Hg 2 (η 1 ‐C 5 H 5 ) 2 ] and mixed [(η 5 ‐C 5 H 5 )ZnHg(η 1 ‐C 5 H 5 )] species looks more reasonable 27. Some conclusions can be drawn by comparing the Zn and Cd derivatives of [M 2 (η 5 ‐C 5 R 5 ) 2 ].…”

Section: Theoretical Studiesmentioning

confidence: 99%

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Direct Bonds Between Metal Atoms: Zn, Cd, and Hg Compounds with Metal–Metal Bonds

2008

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The synthesis and characterization of [Zn(2)(eta(5)-C(5)Me(5))(2)], a stable molecular compound with a Zn-Zn bond and the first example of a dimetallocene structure, has opened a new chapter in the organometallic chemistry of zinc and in metallocene chemistry. The existence of two directly bonded zinc atoms demonstrates that the [Zn-Zn](2+) unit, the lightest Group 12 homologue of the well-known [Hg-Hg](2+) ion, can be stabilized by appropriate ligands. Activity in this area has increased enormously in the few years since the determination of the structure of this molecule. Numerous theoretical studies have been devoted to the investigation of the electronic, structural, and spectroscopic properties of this and related compounds, and new metal-metal coordination and organometallic compounds of zinc, cadmium, and mercury have been synthesized and structurally characterized. This Minireview gives an overview of activity in this field during the past three to four years.

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Section: Theoretical Studiesmentioning

confidence: 85%

Section: Theoretical Studiesmentioning

confidence: 85%

Section: Theoretical Studiesmentioning

confidence: 99%

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Direct Bonds Between Metal Atoms: Zn, Cd, and Hg Compounds with Metal–Metal Bonds

2008

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“…It contains charge transfer as well as polarization. This method has been successfully applied to many systems [16][17][18].…”

Section: Bonding Energy Analysis Of F 3 U-ufmentioning

confidence: 99%

A Relativistic Density Functional Study of the U<sub>2</sub>F<sub>6</sub> Molecule

Zhang¹

2012

JMP

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All-electronic relativistic density functional theory (DFT) method has been used to study the U 2 F 6 molecule. Results from calculations predict the existence of U 2 F 6 molecule, which has been found to be stable with a multiply bonded U 2 unit. The calculations also predict that D 3d symmetry of U 2 F 6 is more stable than D 3h . The optimized geometries, vibrational frequencies and infrared intensities are reported for D 3d symmetry of U 2 F 6 from Becke Three-parameter Lee-Yang-Parr (B3LYP) function with triple zeta valence plus polarization functions basis set (TZP). The bond dissociation energy (BDE) for U-U bond in the U 2 F 6 was obtained using the same method. In addition, the entropies of U 2 F 6 have been investigated at temperature rang from 0 to 3000 K in 10 steps using the B3LYP method.

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“…Many experimental synthesis and theoretical predictions had been carried out on a series of binuclear metallocenes, including M 2 Cp 2 (M = Cu, Ni; Zn, Cd, Hg) and so on [3][4][5][6][7][8][9][10][11]. Considering main-group two elements with similar ns 2 electronic structures to Zn, Xie et al [12] theoretically investigated the novel sandwich-type complexes CpM 2 Cp (M = Be, Mg, Ca) containing beryllium, magnesium, and calcium dimmers.…”

Section: Introductionmentioning

confidence: 99%

[C5Li5]Mg n [C5Li5] (n = 2–8): novel sandwich complexes containing –Mg–Mg– chain

Wang

Guo

2011

Struct Chem

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A density functional theory (DFT) investigation on novel sandwich-type D 5 [C 5 Li 5 ]Mg n [C 5 Li 5 ] (n = 2-8) complexes containing -Mg-Mg-chain has been performed in this work. The equilibrium geometries, electronic structures, vibrational frequencies, and stabilities of these complexes are researched by B3LYP and BP86 methods at 6-311?G(d) levels of theory. The Mg n 2? sandwich complexes with D 5 symmetry are all true minima on the potential energy surface. NBO analyses for the series of complexes reveal that the Mg-Mg bond is a weak r covalent bond. There are mainly electrostatic interactions between C 5 Li 5 -ligands and Mg n 2? (n = 2-8) nuclear in these complexes. The NICS and NICS zz computed with GIAO-B3LYP/6-311?G(d) indicates that the C 5 Li 5 -rings in the series of complexes are aromatic. These novel complexes turn out to be strongly thermodynamically favored in the gas phases and may be targeted in future experiments to expand the structural domain of sandwichtype complexes.

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Energy analysis of metal–metal bonding in [RM–MR] (M=Zn, Cd, Hg; R=CH3, SiH3, GeH3, C5H5, C5Me5)

Cited by 24 publications

References 39 publications

Direct Bonds Between Metal Atoms: Zn, Cd, and Hg Compounds with Metal–Metal Bonds

Direct Bonds Between Metal Atoms: Zn, Cd, and Hg Compounds with Metal–Metal Bonds

A Relativistic Density Functional Study of the U<sub>2</sub>F<sub>6</sub> Molecule

[C5Li5]Mg n [C5Li5] (n = 2–8): novel sandwich complexes containing –Mg–Mg– chain

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Energy analysis of metal–metal bonding in [RM–MR] (M=Zn, Cd, Hg; R=CH3, SiH3, GeH3, C5H5, C5Me5)

Cited by 24 publications

References 39 publications

Direct Bonds Between Metal Atoms: Zn, Cd, and Hg Compounds with Metal–Metal Bonds

Direct Bonds Between Metal Atoms: Zn, Cd, and Hg Compounds with Metal–Metal Bonds

A Relativistic Density Functional Study of the U&lt;sub&gt;2&lt;/sub&gt;F&lt;sub&gt;6&lt;/sub&gt; Molecule

[C5Li5]Mg n [C5Li5] (n = 2–8): novel sandwich complexes containing –Mg–Mg– chain

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A Relativistic Density Functional Study of the U<sub>2</sub>F<sub>6</sub> Molecule