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Titolo:
Proton transfer in the [phenol-NH3](+) system: An experimental and ab initio study
Autore:
Kim, HT; Green, RJ; Qian, J; Anderson, SL;
Indirizzi:
Univ Utah, Dept Chem, Salt Lake City, UT 84112 USA Univ Utah Salt Lake City UT USA 84112 Chem, Salt Lake City, UT 84112 USA
Titolo Testata:
JOURNAL OF CHEMICAL PHYSICS
fascicolo: 13, volume: 112, anno: 2000,
pagine: 5717 - 5721
SICI:
0021-9606(20000401)112:13<5717:PTIT[S>2.0.ZU;2-N
Fonte:
ISI
Lingua:
ENG
Soggetto:
ION PHOTODISSOCIATION SPECTROSCOPY; COLLISION-INDUCED DISSOCIATION; ENERGY DISPOSAL; CLUSTER IONS; GAS-PHASE; PHENOL; PICOSECOND; COMPLEX; PHENOL-(NH3)N; MOLECULES;
Tipo documento:
Article
Natura:
Periodico
Settore Disciplinare:
Physical, Chemical & Earth Sciences
Citazioni:
31
Recensione:
Indirizzi per estratti:
Indirizzo: Kim, HT Univ Utah, Dept Chem, 315 S 1400 E Rm 2020, Salt Lake City, UT 84112 USA Univ Utah 315 S 1400 E Rm 2020 Salt Lake City UT USA 84112 112 USA
Citazione:
H.T. Kim et al., "Proton transfer in the [phenol-NH3](+) system: An experimental and ab initio study", J CHEM PHYS, 112(13), 2000, pp. 5717-5721

Abstract

Mass-analyzed threshold ionization (MATI) has been used to prepare phenol cations in selected vibrational states, including the ground state. Reactions of ground state C6H5OH+ with ND3, studied in a guided ion-beam apparatus, are reported, along with related ab initio calculations. This paper focuses on the energetics and product branching in the proton transfer (PT) channel. Based on thermochemistry in the literature, combined with calculationsof the intracomplex PT barrier, PT was expected to make up a large fraction of the total reactive scattering. Experimentally, it is found that PT hasa small cross section with clear threshold behavior, and the conclusion isthat the PT reaction is endoergic by 4.5 +/- 1 kcal/mole. Assuming that NH3 has a proton affinity of 204.0 kcal/mole, this results in a proton affinity for phenoxy radical of 208.7 kcal/mole, and a neutral PhO-H bond energy of 91.1 kcal/mole. The results are used to reinterpret previous dissociative photoionization studies of phenol-ammonia complexes. (C) 2000 American Institute of Physics. [S0021-9606(00)00413-X].

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Documento generato il 01/12/20 alle ore 06:27:45