Snadná cesta k non-IPR Fullerenu Sc3N@C68: Syntéza, spektroskopická charakterizace a DFT kalkulace

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388955%3A_____%2F06%3A00042736" target="_blank" >RIV/61388955:_____/06:00042736 - isvavai.cz</a>

Výsledek na webu

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DOI - Digital Object Identifier

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Jazyk výsledku

angličtina

Název v původním jazyce

A Facile Route to the non-IPR Fullerene Sc3N@C68: Synthesis, Spectroscopic Characterization and DFT Computations

Popis výsledku v původním jazyce

Owing to the unique feature of the non-IPR D3 (isomer 6140) C68 cage, Sc3N@C68 has been attracting great interest in fullerene community. Herein we report the first high-yield synthesis of Sc3N@C68 by the "reactive gas atmosphere" method and its facile isolation by single-step HPLC to the high purity (>= 99%). Thus, Sc3N@C68 is isolated in sufficient amounts for its further spectroscopic characterization, while high purity of the sample ensures the reliability of the spectroscopic data obtained. In particular, the electronic and vibrational structures of Sc3N@C68 are studied in detail experimentally and by theoretical computations. The assignment of the observed absorption bands to the electronic transitions is given in detail on the basis of TD-DFT computations. The vibrational spectroscopy of Sc3N@C68 reveals good agreement between the measured spectra and the theoretically calculated spectra. A detailed assignment of the vibrational modes, including the Sc3N cluster modes,...

Název v anglickém jazyce

A Facile Route to the non-IPR Fullerene Sc3N@C68: Synthesis, Spectroscopic Characterization and DFT Computations

Popis výsledku anglicky

Owing to the unique feature of the non-IPR D3 (isomer 6140) C68 cage, Sc3N@C68 has been attracting great interest in fullerene community. Herein we report the first high-yield synthesis of Sc3N@C68 by the "reactive gas atmosphere" method and its facile isolation by single-step HPLC to the high purity (>= 99%). Thus, Sc3N@C68 is isolated in sufficient amounts for its further spectroscopic characterization, while high purity of the sample ensures the reliability of the spectroscopic data obtained. In particular, the electronic and vibrational structures of Sc3N@C68 are studied in detail experimentally and by theoretical computations. The assignment of the observed absorption bands to the electronic transitions is given in detail on the basis of TD-DFT computations. The vibrational spectroscopy of Sc3N@C68 reveals good agreement between the measured spectra and the theoretically calculated spectra. A detailed assignment of the vibrational modes, including the Sc3N cluster modes,...

Druh

J_x - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)

CEP obor

CG - Elektrochemie

OECD FORD obor

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Projekt

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Návaznosti

Z - Vyzkumny zamer (s odkazem do CEZ)

Rok uplatnění

2006

Kód důvěrnosti údajů

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Název periodika

Chemistry - A European Journal

ISSN

0947-6539

e-ISSN

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Svazek periodika

12

Číslo periodika v rámci svazku

29

Stát vydavatele periodika

DE - Spolková republika Německo

Počet stran výsledku

8

Strana od-do

7856-7863

Kód UT WoS článku

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EID výsledku v databázi Scopus

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