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Titolo:
Characterization of protonated formamide-containing clusters by infrared spectroscopy and ab initio calculations: I. O-protonation
Autore:
Wu, CC; Jiang, JC; Hahndorf, I; Chaudhuri, C; Lee, YT; Chang, HC;
Indirizzi:
Natl Taiwan Univ, Dept Chem, Taipei 106, Taiwan Natl Taiwan Univ Taipei Taiwan 106 n Univ, Dept Chem, Taipei 106, Taiwan Acad Sinica, Inst Atom & Mol Sci, Taipei 106, Taiwan Acad Sinica Taipei Taiwan 106 a, Inst Atom & Mol Sci, Taipei 106, Taiwan
Titolo Testata:
JOURNAL OF PHYSICAL CHEMISTRY A
fascicolo: 42, volume: 104, anno: 2000,
pagine: 9556 - 9565
SICI:
1089-5639(20001026)104:42<9556:COPFCB>2.0.ZU;2-L
Fonte:
ISI
Lingua:
ENG
Soggetto:
HYDROGEN-BOND; GAS-PHASE; AMIDE HYDROLYSIS; WATER CLUSTERS; ACID; HYDRATION; COMPLEXES; SPECTRUM; EXCHANGE; SITES;
Tipo documento:
Article
Natura:
Periodico
Settore Disciplinare:
Physical, Chemical & Earth Sciences
Citazioni:
41
Recensione:
Indirizzi per estratti:
Indirizzo: Chang, HC Natl Taiwan Univ, Dept Chem, Taipei 106, Taiwan Natl Taiwan Univ Taipei Taiwan 106 pt Chem, Taipei 106, Taiwan
Citazione:
C.C. Wu et al., "Characterization of protonated formamide-containing clusters by infrared spectroscopy and ab initio calculations: I. O-protonation", J PHYS CH A, 104(42), 2000, pp. 9556-9565

Abstract

Characterization of protonated formamide clusters by vibrational predissociation spectroscopy confirms theoretical predictions that O-protonation occurs in preference to N-protonation in formamide. The confirmation is made from a close comparison of the infrared spectra of H+[HC(O)NH2](3) and NH4+[HC(O)NH2](3) produced by a supersonic expansion with the spectra produced by ab initio calculations. Fur NH4+[HC(O)NH2](3), prominent and well-resolved vibrational features are observed at 3436 and 3554 cm(-1). They derive, respectively, from the symmetric and asymmetric NH2 stretching motions of the three formamide molecules linked separately to the NH4+ ion core via three N-H+. . .O hydrogen bonds. Similarly distinct absorption features are also found for H+[HC(O)NH2](3); moreover, they differ in frequency from the corresponding vibrational modes of NH4+[HC(O)NH2](3) by less than 10 cm(-1). The result is consistent with a picture of proton attachment to the oxygen atom, rather than the nitrogen atom in H+[HC(O)NH2](3). We provide in this work both spectroscopic and computational evidence for the O-protonation offormamide and its clusters in the gas phase.

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Documento generato il 05/04/20 alle ore 09:40:31