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Titolo:
Theoretical study on the structure and stability of the clusters of tropylium ion solvated by methanol molecules
Autore:
Suzuki, A; Kinoshita, T; Takeuchi, K; Wakisaka, A; Yoshizawa, K;
Indirizzi:
Kyushu Univ, Inst Fundamental Res Organ Chem, Fukuoka 8128581, Japan Kyushu Univ Fukuoka Japan 8128581 Res Organ Chem, Fukuoka 8128581, Japan Kyoto Univ, Dept Mol Engn, Kyoto 6068501, Japan Kyoto Univ Kyoto Japan 6068501 Univ, Dept Mol Engn, Kyoto 6068501, Japan Kyoto Univ, Dept Energy & Hydrocarbon Chem, Kyoto 6068501, Japan Kyoto Univ Kyoto Japan 6068501 & Hydrocarbon Chem, Kyoto 6068501, Japan Natl Inst Resources & Environm, Tsukuba, Ibaraki 3058569, Japan Natl Inst Resources & Environm Tsukuba Ibaraki Japan 3058569 58569, Japan
Titolo Testata:
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
, volume: 574, anno: 2001,
pagine: 117 - 125
SICI:
0166-1280(20011116)574:<117:TSOTSA>2.0.ZU;2-M
Fonte:
ISI
Lingua:
ENG
Soggetto:
AB-INITIO CALCULATIONS; HYDROGEN-BONDED FORMS; VIBRATIONAL SPECTROSCOPY; IR-SPECTRA; CONFORMATIONAL-ANALYSIS; MULTIPHOTON IONIZATION; C6H6-(CH3OH)N CLUSTERS; ABINITIO CALCULATIONS; POTENTIAL FUNCTION; COMPLEXES;
Keywords:
solvated cluster; tropylium ion; magic-numbered species; density functional theory; hydrogen bonding;
Tipo documento:
Article
Natura:
Periodico
Settore Disciplinare:
Physical, Chemical & Earth Sciences
Citazioni:
58
Recensione:
Indirizzi per estratti:
Indirizzo: Yoshizawa, K Kyushu Univ, Inst Fundamental Res Organ Chem, Fukuoka 8128581, Japan Kyushu Univ Fukuoka Japan 8128581 m, Fukuoka 8128581, Japan
Citazione:
A. Suzuki et al., "Theoretical study on the structure and stability of the clusters of tropylium ion solvated by methanol molecules", J MOL ST-TH, 574, 2001, pp. 117-125

Abstract

Density functional theory (DFT) B3LYP calculations characterize the structure and stability of the clusters of tropylium ion (Tr+) coordinated by methanol molecules Tr+(MeOH)(n) with n = 1-7. Methanol molecules are bound together through strong O-H . . .O type hydrogen bonds, resulting in a cyclic structure when n greater than or equal to 3, and the methanol cluster thus formed coordinates to Tr+ through weak C-H . . .O type hydrogen bonds. Thus, the formation of the Tr+(MeOH)(n) clusters is mediated by two kinds of hydrogen bonds. Calculated distances of the O-H . . .O hydrogen bonds lie in the range 1.570-1.991 Angstrom (1.712 Angstrom in average) while those of the C-H . . .O hydrogen bonds lie in the range 2.083-2.319 Angstrom (2.160 Angstrom in average). Mass spectroscopic experiments demonstrated that Tr-(MeOH)(4) is a dominant, magic-numbered species and that Tr+(MeOH)(3) and Tr+(MeOH)(5) are minor [Chemical Communication, (2001) in press]. The experimental result is analyzed from the viewpoint of energetics. The specific sizeeffect on the stability of Tr+(MeOH)(n) is a direct consequence of the stability of the (MeOH)(n) fragment itself. (C) 2001 Elsevier Science B.V. Allrights reserved.

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Documento generato il 02/10/20 alle ore 00:48:01