Computations of hexa-nitrated and hexa-anilinated fullerenes

Z. Slanina; S. Iida; X. Zhao; L. Y. Chiang; L. Adamowicz; E. Osawa

doi:10.1016/S0379-6779(00)01490-9

Computations of hexa-nitrated and hexa-anilinated fullerenes

Z. Slanina, S. Iida, X. Zhao, L. Y. Chiang, L. Adamowicz, E. Osawa

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

3 Scopus citations

Abstract

Oligo-nitrated and oligo-anilinated C₆₀ derivatives offer various application options and thus, computations of their molecular structures, spectra, and stabilities are needed. The paper reports systematic quantum-chemical semiempirical (PM3, SAM1) computations of the structures, energetics, and vibrations of the hexa-adducts, and relates them to the available experimental data.

Original language	English (US)
Pages (from-to)	1101-1102
Number of pages	2
Journal	Synthetic Metals
Volume	121
Issue number	1-3
DOIs	https://doi.org/10.1016/S0379-6779(00)01490-9
State	Published - Mar 15 2001

Keywords

Fullerenes and derivatives
Semi-emperical models and model calculations

ASJC Scopus subject areas

Electronic, Optical and Magnetic Materials
Condensed Matter Physics
Mechanics of Materials
Mechanical Engineering
Metals and Alloys
Materials Chemistry

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10.1016/S0379-6779(00)01490-9

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abstract = "Oligo-nitrated and oligo-anilinated C60 derivatives offer various application options and thus, computations of their molecular structures, spectra, and stabilities are needed. The paper reports systematic quantum-chemical semiempirical (PM3, SAM1) computations of the structures, energetics, and vibrations of the hexa-adducts, and relates them to the available experimental data.",

keywords = "Fullerenes and derivatives, Semi-emperical models and model calculations",

author = "Z. Slanina and S. Iida and X. Zhao and Chiang, {L. Y.} and L. Adamowicz and E. Osawa",

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T1 - Computations of hexa-nitrated and hexa-anilinated fullerenes

AU - Slanina, Z.

AU - Iida, S.

AU - Zhao, X.

AU - Chiang, L. Y.

AU - Adamowicz, L.

AU - Osawa, E.

PY - 2001/3/15

Y1 - 2001/3/15

N2 - Oligo-nitrated and oligo-anilinated C60 derivatives offer various application options and thus, computations of their molecular structures, spectra, and stabilities are needed. The paper reports systematic quantum-chemical semiempirical (PM3, SAM1) computations of the structures, energetics, and vibrations of the hexa-adducts, and relates them to the available experimental data.

AB - Oligo-nitrated and oligo-anilinated C60 derivatives offer various application options and thus, computations of their molecular structures, spectra, and stabilities are needed. The paper reports systematic quantum-chemical semiempirical (PM3, SAM1) computations of the structures, energetics, and vibrations of the hexa-adducts, and relates them to the available experimental data.

KW - Fullerenes and derivatives

KW - Semi-emperical models and model calculations

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U2 - 10.1016/S0379-6779(00)01490-9

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SN - 0379-6779

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SP - 1101

EP - 1102

JO - Synthetic Metals

JF - Synthetic Metals

IS - 1-3

ER -

Computations of hexa-nitrated and hexa-anilinated fullerenes

Abstract

Keywords

ASJC Scopus subject areas

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