A theoretical survey on the D7d [84]fullerene, a fullerene with
two heptagon rings

J 2013

A theoretical survey on the D7d [84]fullerene, a fullerene with two heptagon rings

BADRI, Zahra, Cina FOROUTANNEJAD a Parviz RASHIDI-RANJBAR

Základní údaje

Originální název

A theoretical survey on the D7d [84]fullerene, a fullerene with two heptagon rings

Autoři

BADRI, Zahra (364 Írán), Cina FOROUTANNEJAD (364 Írán, garant, domácí) a Parviz RASHIDI-RANJBAR (364 Írán)

Vydání

Computational and Theoretical Chemistry, 2013, 2210-271X

Další údaje

Jazyk

angličtina

Typ výsledku

Článek v odborném periodiku

Obor

10403 Physical chemistry

Stát vydavatele

Nizozemské království

Utajení

není předmětem státního či obchodního tajemství

Odkazy

http://www.sciencedirect.com/science/article/pii/S2210271X13000273

Impakt faktor

Impact factor: 1.368

Kód RIV

RIV/00216224:14310/13:00074684

Organizační jednotka

Přírodovědecká fakulta

DOI

http://dx.doi.org/10.1016/j.comptc.2013.01.005

UT WoS

000325123100015

Klíčová slova anglicky

Fullerene; D7d point group; DFT; QTAIM; Magnetizability; Metallocenoid

Štítky

AKR, rivok

Změněno: 27. 4. 2015 10:29, Ing. Andrea Mikešková

Anotace

V originále

Our theoretical studies suggest that a novel isomer of [84]fullerenes with D7d point group symmetry is kinetically stable. This novel structure contains two heptagons, 28 hexagons and 14 pentagons. Studying the electronic properties shows that the molecule has a Singlet ground state and the Singlet–Triplet energy gap is about 31.0 kcal mol1. In addition, the HOMOLUMO energy gap of the molecule is 2.261 eV, which confirms kinetic stability of the molecule. Studying the magnetizability of the molecule suggests presence of strong diatropic electronic currents, i.e. magnetic aromaticity, in this molecule. Since our newly proposed structure is a high energy fullerene, we suggested a method for synthesis of the molecule based on the application of a template. The Mo2 molecule is suggested as a template for synthesis of the D7d–C84 since complexes containing two 7membered carbon rings and a Mo2 system have been experimentally prepared before. Observation of such complexes suggests that Mo2 might be able to form metallocenoid complexes with large carbon rings. In addition, it is shown that the Mo2 molecule forms a stable complex with the formed D7dC84. Bonding properties of the D7d–C84 and its complex with Mo2 were studied within the context of the quantum theory of atoms in molecules, QTAIM

Návaznosti

EE2.3.30.0009, projekt VaV

Název: Zaměstnáním čerstvých absolventů doktorského studia k vědecké excelenci

Citovat

BADRI, Zahra, Cina FOROUTANNEJAD a Parviz RASHIDI-RANJBAR. A theoretical survey on the D7d [84]fullerene, a fullerene with two heptagon rings. Computational and Theoretical Chemistry. 2013, roč. 1009, č. 1, s. 103-107. ISSN 2210-271X. Dostupné z: https://dx.doi.org/10.1016/j.comptc.2013.01.005.

@article{1095311,
   author = {Badri, Zahra and Foroutannejad, Cina and RashidiandRanjbar, Parviz},
   article_number = {1},
   doi = {http://dx.doi.org/10.1016/j.comptc.2013.01.005},
   keywords = {Fullerene; D7d point group; DFT; QTAIM; Magnetizability; Metallocenoid},
   language = {eng},
   issn = {2210-271X},
   journal = {Computational and Theoretical Chemistry},
   title = {A theoretical survey on the D7d [84]fullerene, a fullerene with two heptagon rings},
   url = {http://www.sciencedirect.com/science/article/pii/S2210271X13000273},
   volume = {1009},
   year = {2013}
}

TY  - JOUR
ID  - 1095311
AU  - Badri, Zahra - Foroutannejad, Cina - Rashidi-Ranjbar, Parviz
PY  - 2013
TI  - A theoretical survey on the D7d [84]fullerene, a fullerene with two heptagon rings
JF  - Computational and Theoretical Chemistry
VL  - 1009
IS  - 1
SP  - 103-107
EP  - 103-107
SN  - 2210271X
KW  - Fullerene
KW  - D7d point group
KW  - DFT
KW  - QTAIM
KW  - Magnetizability
KW  - Metallocenoid
UR  - http://www.sciencedirect.com/science/article/pii/S2210271X13000273
N2  - Our theoretical studies suggest that a novel isomer of [84]fullerenes with D7d point group symmetry is kinetically stable. This novel structure contains two heptagons, 28 hexagons and 14 pentagons. Studying the electronic properties shows that the molecule has a Singlet ground state and the Singlet–Triplet energy gap is about 31.0 kcal mol1. In addition, the HOMOLUMO energy gap of the molecule is 2.261 eV, which confirms kinetic stability of the molecule. Studying the magnetizability of the molecule suggests presence of strong diatropic electronic currents, i.e. magnetic aromaticity, in this molecule. Since our newly proposed structure is a high energy fullerene, we suggested a method for synthesis of the molecule based on the application of a template. The Mo2 molecule is suggested as a template for synthesis of the D7d–C84 since complexes containing two 7membered carbon rings and a Mo2 system have been experimentally prepared before. Observation of such complexes suggests that Mo2 might be able to form metallocenoid complexes with large carbon rings. In addition, it is shown that the Mo2 molecule forms a stable complex with the formed D7dC84. Bonding properties of the D7d–C84 and its complex with Mo2 were studied within the context of the quantum theory of atoms in molecules, QTAIM
ER  -

BADRI, Zahra, Cina FOROUTANNEJAD a Parviz RASHIDI-RANJBAR. A theoretical survey on the D7d [84]fullerene, a fullerene with two heptagon rings. \textit{Computational and Theoretical Chemistry}. 2013, roč.~1009, č.~1, s.~103-107. ISSN~2210-271X. Dostupné z: https://dx.doi.org/10.1016/j.comptc.2013.01.005.

Podrobný výpis o publikaci