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(Reference retrieved automatically from Web of Science through information on FAPESP grant and its corresponding number as mentioned in the publication by the authors.)

Communication: Transient anion states of phenol center dot center dot center dot(H2O)(n) (n=1, 2) complexes: Search for microsolvation signatures

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Author(s):
de Oliveira, Eliane M. [1] ; Freitas, Thiago C. [2] ; Coutinho, Kaline [3] ; Varella, Marcio T. do N. [3] ; Canuto, Sylvio [3] ; Lima, Marco A. P. [1] ; Bettega, Marcio H. F. [4]
Total Authors: 7
Affiliation:
[1] Univ Estadual Campinas, Inst Fis Gleb Wataghin, BR-13083859 Campinas, SP - Brazil
[2] Univ Fed Parana, BR-81520260 Curitiba, Parana - Brazil
[3] Univ Sao Paulo, Inst Fis, BR-05315970 Sao Paulo - Brazil
[4] Univ Fed Parana, Dept Fis, BR-81531990 Curitiba, Parana - Brazil
Total Affiliations: 4
Document type: Journal article
Source: Journal of Chemical Physics; v. 141, n. 5 AUG 7 2014.
Web of Science Citations: 11
Abstract

We report on the shape resonance spectra of phenol-water clusters, as obtained from elastic electron scattering calculations. Our results, along with virtual orbital analysis, indicate that the well-known indirect mechanism for hydrogen elimination in the gas phase is significantly impacted on by microsolvation, due to the competition between vibronic couplings on the solute and solvent molecules. This fact suggests how relevant the solvation effects could be for the electron-driven damage of biomolecules and the biomass delignification {[}E. M. de Oliveira et al., Phys. Rev. A 86, 020701(R) (2012)]. We also discuss microsolvation signatures in the differential cross sections that could help to identify the solvated complexes and access the composition of gaseous admixtures of these species. (C) 2014 AIP Publishing LLC. (AU)

FAPESP's process: 08/58034-0 - Processing of sugarcane cellulose employing atmospheric pressure plasmas
Grantee:Marco Aurelio Pinheiro Lima
Support type: Program for Research on Bioenergy (BIOEN) - Thematic Grants