+ Site Statistics
+ Search Articles
+ PDF Full Text Service
How our service works
Request PDF Full Text
+ Follow Us
Follow on Facebook
Follow on Twitter
Follow on LinkedIn
+ Subscribe to Site Feeds
Most Shared
PDF Full Text
+ Translate
+ Recently Requested

Quantum chemical insight of the dimetallic sulfide endohedral fullerene Sc2S@C70: does it possess the conventional D(5h) cage?

Quantum chemical insight of the dimetallic sulfide endohedral fullerene Sc2S@C70: does it possess the conventional D(5h) cage?

Chemistry 19(8): 2649-2654

Like C(60), C(70) is one of the most representative fullerenes in fullerene science. Even though there are 8149 C(70) isomers, only two of them have been found before: the conventional D(5h) and an isolated pentagon rule (IPR)-violating C(2v)(7854). Through the use of quantum chemical methods, we report a new unconventional C(70) isomer, C(2)(7892), which survives in the form of dimetallic sulfide endohedral fullerene Sc(2)S@C(70). Compared with the IPR-obeying C(70) and the C(2v)(7854) fullerene with three pairs of pentagon adjacencies, the C(2)(7892) cage violates the isolated pentagon rule and has two pairs of pentagon adjacencies. In Sc(2)S@C(2)(7892)-C(70), two scandium atoms coordinate with two pentalene motifs, respectively, presenting two equivalent Sc-S bonds. The strong coordination interaction, along with the electron transfer from the Sc(2)S cluster to the fullerene cage, results in the stabilization of the non-IPR endohedral fullerene. The electronic structure of Sc(2)S@C(70) can be formally described as [Sc(2)S](4+)@[C(70)](4-); however, a substantial overlap between the metallic orbitals and cage orbitals has also been found. Electrochemical properties and electronic absorption, infrared, and (13)C NMR spectra of Sc(2)S@C(70) have been calculated theoretically.

Please choose payment method:

(PDF emailed within 0-6 h: $19.90)

Accession: 055325940

Download citation: RISBibTeXText

PMID: 23297078

DOI: 10.1002/chem.201203388

Related references

Sc2S@C(s)(10528)-C72: a dimetallic sulfide endohedral fullerene with a non isolated pentagon rule cage. Journal of the American Chemical Society 134(18): 7851-7860, 2012

Dimetallic sulfide endohedral metallofullerene Sc2S@C76: density functional theory characterization. Journal of Computational Chemistry 35(22): 1657-1663, 2014

Sc2S@C68: an obtuse di-scandium sulfide cluster trapped in a C(2v) fullerene cage. Physical Chemistry Chemical Physics 16(30): 15994-16002, 2014

Metal sulfide in a C82 fullerene cage: a new form of endohedral clusterfullerenes. Journal of the American Chemical Society 132(15): 5413-5421, 2010

Synthesis of a new endohedral fullerene family, Sc2S@C2n (n = 40-50) by the introduction of SO2. Chemical Communications 46(26): 4818-4820, 2010

U 2 @ I h (7)-C 80 : Crystallographic Characterization of a Long-Sought Dimetallic Actinide Endohedral Fullerene. Journal of the American Chemical Society 140(11): 3907-3915, 2018

Hiding and recovering electrons in a dimetallic endohedral fullerene: air-stable products from radical additions. Journal of the American Chemical Society 137(1): 232-238, 2016

An endohedral redox system in a fullerene cage: the Ce based mixed-metal cluster fullerene Lu2CeN@C80. Physical Chemistry Chemical Physics 12(28): 7840-7847, 2010

The structure of fullerene C66, which does not obey the rule of isolated pentagons, and endohedral metallofullerene Sc2@C66: Quantum-chemical calculations. Russian Journal of Physical Chemistry A, Focus on Chemistry 82(7): 1164-1169, 2008

Sc2O@C(2v)(5)-C80: Dimetallic Oxide Cluster Inside a C80 Fullerene Cage. Inorganic Chemistry 54(20): 9845-9852, 2015

Endohedral metal or a fullerene cage based oxidation? Redox duality of nitride clusterfullerenes Ce(x)M(3-x)N@C(78-88) (x = 1, 2; M = Sc and Y) dictated by the encaged metals and the carbon cage size. Nanoscale 6(2): 1038-1048, 2013

Spectroscopic and theoretical study of endohedral dimetallofullerene having a non-IPR fullerene cage: Ce2@C72. Journal of Physical Chemistry. a 112(33): 7627-7631, 2008

Rotor in a cage: Infrared spectroscopy of an endohedral hydrogen-fullerene complex. Journal of Chemical Physics 130(8): 081103, 2009

The role of an asymmetric nitride cluster on a fullerene cage: the non-IPR endohedral DySc2N@C76. Journal of Physical Chemistry. B 111(49): 13659-13663, 2007

Size effect of endohedral cluster on fullerene cage: preparation and structural studies of Y3N@C78-C2. Nanoscale 3(12): 4955-4957, 2011