Ionization Dynamics of trans-Formanilide−H2O Complexes: A Direct ab Initio Dynamics Study

Autor:	Manabu Igarashi, Teruo Ishibashi, Hiroto Tachikawa
Rok vydání:	2003
Předmět:	Hydrogen Ab initio chemistry.chemical_element Ring (chemistry) Crystallography chemistry.chemical_compound chemistry Computational chemistry Ab initio quantum chemistry methods Ionization Molecule Physical and Theoretical Chemistry Benzene Conformational isomerism
Zdroj:	The Journal of Physical Chemistry A. 107:7505-7513
ISSN:	1520-5215 1089-5639
Popis:	Ionization dynamics of trans-formanilide-water 1:1 complexes FA(H 2 O) have been investigated by means of direct ab initio trajectory method. From the static ab initio calculations, three conformers of the FA(H 2 O) complexes were obtained as stable structures: namely, these are the N-H site, the C=O carbonyl site and the bridge site, which are different in the positions of H 2 O around FA. In the N-H and C=O sites, a water molecule binds to the hydrogen and oxygen atoms of the peptide (-NH-CO), respectively. In the bridge site, the hydrogen and oxygen atoms of H 2 O bind to the C=O carbonyl and a hydrogen of benzene ring (o-position) of FA, respectively. The trajectories from the vertical ionization points of these three structures were calculated by means of full dimensional direct ab initio trajectory method. It was found that the H 2 O molecule in the N-H site is still remained in its site after ionization, i.e., the strong complex cation where H2O binds to the N-H site of FA + is directly formed. On the other hand, in the cases of the ionization from both CO and bridge sites, the water molecule was moved easily around both the benzene ring and the C=O carbonyl group. The mechanism of the ionization of FA(H 2 O) was discussed on theoretical results.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::02d742b75d6aa2d6678ed6727836afc8 https://doi.org/10.1021/jp035346l Zobrazit plný text záznamu