A theoretical study on fullerene‐dizincocene hybrids

Xu, Xiang; Kang, Hong Seok

doi:10.1002/jcc.21121

Cited by 6 publications

(4 citation statements)

References 45 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

Section: Introductionmentioning

confidence: 99%

“…Different external molecules have been considered, such as Bz, cyclopentadiene, and even fullerenes [38].…”

Section: Introductionmentioning

confidence: 99%

“…Dimetallocenes and multimetallocenes have been largely investigated using density functional theory (DFT) calculations. Different external molecules have been considered, such as Bz, cyclopentadiene, and even fullerenes . Similarly, many different central metal atoms have been studied, leading to alkaline-earth dimetallocenes, − transition metal dimetallocenes, − heterodinuclear compounds, , and zinc isoelectronic elements, such as Cd and Hg .…”

Section: Introductionmentioning

confidence: 99%

See 2 more Smart Citations

Ultrashort Mn–Mn Bonds in Organometallic Complexes

et al. 2017

View full text Add to dashboard Cite

Manganese metallocenes larger than the experimentally produced sandwiched MnBz2 compound are studied using several density functional theory methods. First, we show that the lowest energy structures have Mn clusters surrounded by benzene molecules, in so-called rice-ball structures. We then find a strikingly short bond length of 1.8Å between pairs of Mn atoms, accompanied by magnetism depletion. The ultrashort bond lengths are related to Bz molecules caging a pair of Mn atoms, leading to a Mn-Mn triple bond. This effect is also found when replacing benzenes by other molecules such as borazine or cyclopentadiene. The stability of the Mn-Mn bond for Mn2Bz2 is further investigated using dissociation energy curves. For each spin configuration, the energy versus distance plot shows different spin minima with barriers, which must be overcome to synthesize larger Mn-Bz complexes.

show abstract

Section: Introductionmentioning

confidence: 99%

“…Different external molecules have been considered, such as Bz, cyclopentadiene, and even fullerenes [38].…”

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

See 1 more Smart Citation

Ultrashort Mn–Mn Bonds in Organometallic Complexes

et al. 2017

View full text Add to dashboard Cite

show abstract

“…(n = 4, 5; M = Be, Mg, Ca) have also been investigated with theoretical method [20,21]. Recently, fullerene-dizincocene [22] including C 60 *-Zn-Zn-C 60 *, C 70 *-Zn-Zn-C 70 * were also reported by Gao and coworkers. These novel sandwich-type complexes broaden the range of the probable multi-nuclear metallocenes.…”

Section: Introductionmentioning

confidence: 93%

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

Wang

Guo

2011

Struct Chem

View full text Add to dashboard Cite

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.

show abstract

Structural and Bonding Analyses on a Homologous Metal–Metal Bond Guest–Host Series M₂@C₅₀X₁₀(M = Zn, Cd, Hg; X = CH, N, B)

Kan

Zhang

et al. 2013

Eur J Inorg Chem

View full text Add to dashboard Cite

A systematic density functional study was performed on the structures and bonding features in a homologous metal–metal (M–M) host–guest series M2@C50X10 (M = Zn, Cd, Hg; X = CH, N, B). Calculations indicated that D5d conformers are energy minima for Zn2@C50X10 (X = CH, N) and Cd2@C50X10 (X = CH, N, B), whereas Zn2@C50B10 has no imaginary frequency with the lowered C2h symmetry. Among these hybrid fullerene–metal complexes, those with dizinc and dicadmium guests adopt η5/η5 coordination, except for an η2/η2 case in C2h‐Zn2@C50B10, to meet appropriate interactions between the metal atom and cage; and the η1/η1 coordination mode can only be satisfied in just one (Hg2@C50N10) of the complexes with Hg–Hg guests, regardless of the enforced coordination surroundings. The nature of metal–cage interactions between M22+ and C50X102– moieties and M–M bonds have been analyzed by means of the topological properties of electron densities and energy‐partitioning methods, and results suggest that the two types of interactions are almost similar to those in their M2(C5H5)2 counterparts.

show abstract

A theoretical study on fullerene‐dizincocene hybrids

Cited by 6 publications

References 45 publications

Ultrashort Mn–Mn Bonds in Organometallic Complexes

Ultrashort Mn–Mn Bonds in Organometallic Complexes

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

Structural and Bonding Analyses on a Homologous Metal–Metal Bond Guest–Host Series M₂@C₅₀X₁₀(M = Zn, Cd, Hg; X = CH, N, B)

Contact Info

Product

Resources

About

A theoretical study on fullerene‐dizincocene hybrids

Cited by 6 publications

References 45 publications

Ultrashort Mn–Mn Bonds in Organometallic Complexes

Ultrashort Mn–Mn Bonds in Organometallic Complexes

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

Structural and Bonding Analyses on a Homologous Metal–Metal Bond Guest–Host Series M2@C50X10(M = Zn, Cd, Hg; X = CH, N, B)

Contact Info

Product

Resources

About

Structural and Bonding Analyses on a Homologous Metal–Metal Bond Guest–Host Series M₂@C₅₀X₁₀(M = Zn, Cd, Hg; X = CH, N, B)