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Titolo:
Photoelectron spectroscopy and ab initio study of mixed cluster anions of [(CO2)(1-3)(Pyridine)(1-6)](-): Formation of a covalently bonded anion coreof (C5H5N-CO2)(-)
Autore:
Han, SY; Chu, I; Kim, JH; Song, JK; Kim, SK;
Indirizzi:
Seoul Natl Univ, Sch Chem, Seoul 151742, South Korea Seoul Natl Univ Seoul South Korea 151742 Chem, Seoul 151742, South Korea
Titolo Testata:
JOURNAL OF CHEMICAL PHYSICS
fascicolo: 2, volume: 113, anno: 2000,
pagine: 596 - 601
SICI:
0021-9606(20000708)113:2<596:PSAAIS>2.0.ZU;2-T
Fonte:
ISI
Lingua:
ENG
Soggetto:
CARBON-DIOXIDE CLUSTERS; RARE-GAS ATOMS; ELECTRON-AFFINITIES; ROTATIONAL SPECTRUM; INTERNAL-ROTATION; NEGATIVE-IONS; CO2; PYRIDINE; ATTACHMENT; COLLISION;
Tipo documento:
Article
Natura:
Periodico
Settore Disciplinare:
Physical, Chemical & Earth Sciences
Citazioni:
35
Recensione:
Indirizzi per estratti:
Indirizzo: Han, SY Seoul Natl Univ, Sch Chem, Seoul 151742, South Korea Seoul Natl Univ Seoul South Korea 151742 oul 151742, South Korea
Citazione:
S.Y. Han et al., "Photoelectron spectroscopy and ab initio study of mixed cluster anions of [(CO2)(1-3)(Pyridine)(1-6)](-): Formation of a covalently bonded anion coreof (C5H5N-CO2)(-)", J CHEM PHYS, 113(2), 2000, pp. 596-601

Abstract

Anions of mixed cluster between carbon dioxide (CO2) and pyridine (C5H5N, denoted by Py), each possessing a negative adiabatic electron affinity, were studied. The minimum size cluster anion was the 1:1 complex of [(CO2)(1)(Py)(1)](-), which displayed highest mass spectral intensity in the series. It was shown by photoelectron spectroscopy that [(CO2)(1)(Py)(1)](-) is nota typically expected ion-molecule complex of the type (CO2)(1)(-)(Py)(1) or (CO2)(1)(Py)(1)(-). Ab initio calculation in the UHF/6-311++G** level revealed that [(CO2)(1)(Py)(1)](-) is indeed a totally new anion of the type (C5H5N-CO2)(-) with a planar C-2v structure, bound by an intermolecular bondof a strongly covalent character. The calculation predicted 1.24 eV for the vertical detachment energy of this anion, which is in reasonably good agreement with the measured value of 1.46 eV by photoelectron spectroscopy. A Mulliken analysis showed that the excess negative charge is fully delocalized throughout the entire molecular frame. Further calculation on intramolecular rotational barrier predicted a considerable barrier height of similar to 0.68 eV, which could be due to an additional, weak pi-bond character of the newly formed C-N sigma-bond. Such extra pi-bond network was suggested to provide a path for the charge delocalization and thus lead to the stability of the anion core. (C) 2000 American Institute of Physics. [S0021-9606(00)30226-4].

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Documento generato il 06/04/20 alle ore 05:46:44