Identification of the most stable Sc 2C 80 isomers: Structure, electronic property, and molecular spectra investigations

Jingyi Wu; Taishan Wang; Chunying Shu; Xin Lü; Chunru Wang

doi:10.1002/cjoc.201100336

Identification of the most stable Sc ₂C ₈₀ isomers: Structure, electronic property, and molecular spectra investigations

Jingyi Wu
, Taishan Wang^*
, Chunying Shu
, Xin Lü
, Chunru Wang

^*Corresponding author for this work

CAS - Institute of Chemistry
Xiamen University

Research output: Contribution to journal › Article › peer-review

6 Citations (Scopus)

Abstract

A systematic density functional theory investigation has been carried out to explore the possible structures of Sc ₂C ₈₀ at the BMK/6-31G(d) level. The results clearly show that Sc ₂@C ₈₀-I _h, Sc ₂@C ₈₀-D _5h, and Sc ₂C ₂@C ₇₈-C _2v can be identified as three isomers of Sc ₂C ₈₀ metallofullerene with the lowest energy. Frontier molecular orbital analysis indicates that the two Sc ₂@C ₈₀ isomers have a charge state as (Sc ³⁺) ₂@C ₈₀ ^6-and the Sc ₂C ₂@C ₇₈ has a charge state of (Sc ³⁺) ₂C ₂ ^2-@C ₇₈ ^4-. Moreover, the metal-cage covalent interactions have been studied to reveal the dynamics of endohedral moiety. The vertical electron affinity, vertical ionization potential, infrared spectra and ¹³C nuclear magnetic resonance spectra have been also computed to further disclose the molecular structures and properties. A systematic density functional theory (DFT) investigation has been carried out to explore the most stable structures of Sc ₂C ₈₀. The results clearly show that Sc ₂@C ₈₀-I _h, Sc ₂@C ₈₀-D _5h, and Sc ₂C ₂@C ₇₈-C _2v can be identified as three isomers Sc ₂C ₈₀ metallofullerene with the lowest energy. Frontier molecular orbital analysis indicates that the two Sc ₂@C ₈₀ isomers have a charge state as (Sc ³⁺) ₂@C ₈₀ ^6- and the Sc ₂C ₂@C ₇₈ has a charge state of (Sc ³⁺) ₂C ₂ ^2-@CC ₇₈ ^4-.

Original language	English
Pages (from-to)	765-770
Number of pages	6
Journal	Chinese Journal of Chemistry
Volume	30
Issue number	4
DOIs	https://doi.org/10.1002/cjoc.201100336
Publication status	Published - Apr 2012
Externally published	Yes

Keywords

HOMO-LUMO gap
density functional theory
metallofullerenes
relative energy

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10.1002/cjoc.201100336

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@article{3c6803c29fcd4e8f85825b1dbbbb0544,

title = "Identification of the most stable Sc 2C 80 isomers: Structure, electronic property, and molecular spectra investigations",

abstract = "A systematic density functional theory investigation has been carried out to explore the possible structures of Sc 2C 80 at the BMK/6-31G(d) level. The results clearly show that Sc 2@C 80-I h, Sc 2@C 80-D 5h, and Sc 2C 2@C 78-C 2v can be identified as three isomers of Sc 2C 80 metallofullerene with the lowest energy. Frontier molecular orbital analysis indicates that the two Sc 2@C 80 isomers have a charge state as (Sc 3+) 2@C 80 6-and the Sc 2C 2@C 78 has a charge state of (Sc 3+) 2C 2 2-@C 78 4-. Moreover, the metal-cage covalent interactions have been studied to reveal the dynamics of endohedral moiety. The vertical electron affinity, vertical ionization potential, infrared spectra and 13C nuclear magnetic resonance spectra have been also computed to further disclose the molecular structures and properties. A systematic density functional theory (DFT) investigation has been carried out to explore the most stable structures of Sc 2C 80. The results clearly show that Sc 2@C 80-I h, Sc 2@C 80-D 5h, and Sc 2C 2@C 78-C 2v can be identified as three isomers Sc 2C 80 metallofullerene with the lowest energy. Frontier molecular orbital analysis indicates that the two Sc 2@C 80 isomers have a charge state as (Sc 3+) 2@C 80 6- and the Sc 2C 2@C 78 has a charge state of (Sc 3+) 2C 2 2-@CC 78 4-.",

keywords = "HOMO-LUMO gap, density functional theory, metallofullerenes, relative energy",

author = "Jingyi Wu and Taishan Wang and Chunying Shu and Xin L{\"u} and Chunru Wang",

year = "2012",

month = apr,

doi = "10.1002/cjoc.201100336",

language = "English",

volume = "30",

pages = "765--770",

journal = "Chinese Journal of Chemistry",

issn = "1001-604X",

publisher = "John Wiley and Sons Inc.",

number = "4",

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TY - JOUR

T1 - Identification of the most stable Sc 2C 80 isomers

T2 - Structure, electronic property, and molecular spectra investigations

AU - Wu, Jingyi

AU - Wang, Taishan

AU - Shu, Chunying

AU - Lü, Xin

AU - Wang, Chunru

PY - 2012/4

Y1 - 2012/4

N2 - A systematic density functional theory investigation has been carried out to explore the possible structures of Sc 2C 80 at the BMK/6-31G(d) level. The results clearly show that Sc 2@C 80-I h, Sc 2@C 80-D 5h, and Sc 2C 2@C 78-C 2v can be identified as three isomers of Sc 2C 80 metallofullerene with the lowest energy. Frontier molecular orbital analysis indicates that the two Sc 2@C 80 isomers have a charge state as (Sc 3+) 2@C 80 6-and the Sc 2C 2@C 78 has a charge state of (Sc 3+) 2C 2 2-@C 78 4-. Moreover, the metal-cage covalent interactions have been studied to reveal the dynamics of endohedral moiety. The vertical electron affinity, vertical ionization potential, infrared spectra and 13C nuclear magnetic resonance spectra have been also computed to further disclose the molecular structures and properties. A systematic density functional theory (DFT) investigation has been carried out to explore the most stable structures of Sc 2C 80. The results clearly show that Sc 2@C 80-I h, Sc 2@C 80-D 5h, and Sc 2C 2@C 78-C 2v can be identified as three isomers Sc 2C 80 metallofullerene with the lowest energy. Frontier molecular orbital analysis indicates that the two Sc 2@C 80 isomers have a charge state as (Sc 3+) 2@C 80 6- and the Sc 2C 2@C 78 has a charge state of (Sc 3+) 2C 2 2-@CC 78 4-.

AB - A systematic density functional theory investigation has been carried out to explore the possible structures of Sc 2C 80 at the BMK/6-31G(d) level. The results clearly show that Sc 2@C 80-I h, Sc 2@C 80-D 5h, and Sc 2C 2@C 78-C 2v can be identified as three isomers of Sc 2C 80 metallofullerene with the lowest energy. Frontier molecular orbital analysis indicates that the two Sc 2@C 80 isomers have a charge state as (Sc 3+) 2@C 80 6-and the Sc 2C 2@C 78 has a charge state of (Sc 3+) 2C 2 2-@C 78 4-. Moreover, the metal-cage covalent interactions have been studied to reveal the dynamics of endohedral moiety. The vertical electron affinity, vertical ionization potential, infrared spectra and 13C nuclear magnetic resonance spectra have been also computed to further disclose the molecular structures and properties. A systematic density functional theory (DFT) investigation has been carried out to explore the most stable structures of Sc 2C 80. The results clearly show that Sc 2@C 80-I h, Sc 2@C 80-D 5h, and Sc 2C 2@C 78-C 2v can be identified as three isomers Sc 2C 80 metallofullerene with the lowest energy. Frontier molecular orbital analysis indicates that the two Sc 2@C 80 isomers have a charge state as (Sc 3+) 2@C 80 6- and the Sc 2C 2@C 78 has a charge state of (Sc 3+) 2C 2 2-@CC 78 4-.

KW - HOMO-LUMO gap

KW - density functional theory

KW - metallofullerenes

KW - relative energy

UR - https://www.scopus.com/pages/publications/84859879383

U2 - 10.1002/cjoc.201100336

DO - 10.1002/cjoc.201100336

M3 - Article

AN - SCOPUS:84859879383

SN - 1001-604X

VL - 30

SP - 765

EP - 770

JO - Chinese Journal of Chemistry

JF - Chinese Journal of Chemistry

IS - 4

ER -

Identification of the most stable Sc ₂C ₈₀ isomers: Structure, electronic property, and molecular spectra investigations

Abstract

Keywords

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