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Titolo:
Structure of hydrogen-bonded clusters of 7-azaindole studied by IR dip spectroscopy and ab initio molecular orbital calculation
Autore:
Yokoyama, F; Watanabe, H; Omi, T; Ishiuchi, S; Fujii, M;
Indirizzi:
Inst Mol Sci, Grad Sch Adv Study, Okazaki, Aichi 4448585, Japan Inst Mol Sci Okazaki Aichi Japan 4448585 y, Okazaki, Aichi 4448585, Japan Waseda Univ, Grad Sch Sci & Engn, Dept Chem, PRESTO,Shinjuku Ku, Tokyo 1698555, Japan Waseda Univ Tokyo Japan 1698555 PRESTO,Shinjuku Ku, Tokyo 1698555, Japan RIKEN, Inst Phys & Chem Res, Wako, Saitama 3510198, Japan RIKEN Wako Saitama Japan 3510198 & Chem Res, Wako, Saitama 3510198, Japan
Titolo Testata:
JOURNAL OF PHYSICAL CHEMISTRY A
fascicolo: 41, volume: 105, anno: 2001,
pagine: 9366 - 9374
SICI:
1089-5639(20011018)105:41<9366:SOHCO7>2.0.ZU;2-N
Fonte:
ISI
Lingua:
ENG
Soggetto:
DOUBLE-PROTON-TRANSFER; DOUBLE-RESONANCE SPECTROSCOPY; UV DOUBLE-RESONANCE; MODEL BASE-PAIRS; EXCITED-STATE; INFRARED-SPECTROSCOPY; SUPERSONIC JET; ELECTRONIC-SPECTRA; DIMER; DYNAMICS;
Tipo documento:
Article
Natura:
Periodico
Settore Disciplinare:
Physical, Chemical & Earth Sciences
Citazioni:
70
Recensione:
Indirizzi per estratti:
Indirizzo: Fujii, M Inst Mol Sci, Grad Sch Adv Study, Myodaiji, Okazaki, Aichi 4448585, Japan Inst Mol Sci Myodaiji Okazaki Aichi Japan 4448585 4448585, Japan
Citazione:
F. Yokoyama et al., "Structure of hydrogen-bonded clusters of 7-azaindole studied by IR dip spectroscopy and ab initio molecular orbital calculation", J PHYS CH A, 105(41), 2001, pp. 9366-9374

Abstract

The IR spectrum of 7-azaindole monomer, 7-azaindole reactive and nonreactive dimers, and (7-azaindole)(H2O)(n) (n = 1-3) clusters in a supersonic jetfrom 2600 to 3800 cm(-1) have been measured using IR dip spectroscopy. Thevibrational transitions in the ground state were clearly observed and wereassigned to the CH and NH stretching vibrations of 7-azaindole and the OH stretching vibrations of water molecules in the clusters. The observed IR spectra of 7-azaindole monomer and (7-azaindole)(H2O)(n) (n = 1-3) clusters were compared to theoretical ones obtained by ab initio MO calculations. From a comparison, it is concluded that (7-azaindole)(H2O)(n) (n = 1-3) clusters have a ring structure due to a cyclic hydrogen-bond network. This conclusion is consistent with an analysis based on high-resolution spectroscopy. Similarly, the IR dip spectrum suggests that the 7-azaindole reactive dimer has a cyclic hydrogen-bond network, forming a symmetric planar structure. It is strongly suggested from the IR spectrum and the ab initio calculations that the nonreactive dimer contains a water molecule between 7-azaindolemolecules.

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Documento generato il 01/10/20 alle ore 07:45:34