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

被引：16

作者：

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
]}

机构：

[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

来源：

JOURNAL OF CHEMICAL PHYSICS | 2014年 / 141卷 / 05期

基金：

巴西圣保罗研究基金会;

关键词：

ELECTRON-ATTACHMENT; PHENOL;

D O I：

10.1063/1.4892066

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

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.

引用

页数：4

共 32 条

[1]

Asmis K. R., PYRROLE DATA GALLERY

[2] Electron-attachment resonances of glycine zwitterions from quantum scattering calculations: Modeling macrosolvation effects [J].

Baccarelli, I. ;

Grandi, A. ;

Gianturco, F. A. ;

Lucchese, R. R. ;

Sanna, N. .

JOURNAL OF PHYSICAL CHEMISTRY B, 2006, 110 (51) :26240-26247

[3] Electron-induced damage of DNA and its components: Experiments and theoretical models [J].

Baccarelli, Isabella ;

Bald, Ilko ;

Gianturco, Franco A. ;

Illenberger, Eugen ;

Kopyra, Janina .

PHYSICS REPORTS-REVIEW SECTION OF PHYSICS LETTERS, 2011, 508 (1-2) :1-44

[4] Combined Monte Carlo and quantum mechanics study of the solvatochromism of phenol in water. The origin of the blue shift of the lowest π-π* transition [J].

Barreto, Rafael C. ;

Coutinho, Kaline ;

Georg, Herbert C. ;

Canuto, Sylvio .

PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2009, 11 (09) :1388-1396

[5] Electron collisions with furan [J].

Bettega, M. H. F. ;

Lima, M. A. P. .

JOURNAL OF CHEMICAL PHYSICS, 2007, 126 (19)

[6] TRANSFERABILITY OF LOCAL-DENSITY NORM-CONSERVING PSEUDOPOTENTIALS TO ELECTRON-MOLECULE-COLLISION CALCULATIONS [J].

BETTEGA, MHF ;

FERREIRA, LG ;

LIMA, MAP .

PHYSICAL REVIEW A, 1993, 47 (02) :1111-1118

[7] MacMolPlt: A graphical user interface for GAMESS [J].

Bode, BM ;

Gordon, MS .

JOURNAL OF MOLECULAR GRAPHICS & MODELLING, 1998, 16 (03) :133-+

[8] Vibrational Feshbach resonances in uracil and thymine [J].

Burrow, PD ;

Gallup, GA ;

Scheer, AM ;

Denifl, S ;

Ptasinska, S ;

Märk, T ;

Scheier, P .

JOURNAL OF CHEMICAL PHYSICS, 2006, 124 (12)

[9] Electron-impact excitation of H2:: minimal orbital basis for single configuration interaction [J].

da Costa, RF ;

da Paixao, FJ ;

Lima, MAP .

JOURNAL OF PHYSICS B-ATOMIC MOLECULAR AND OPTICAL PHYSICS, 2004, 37 (06) :L129-L135

[10] Shape resonance spectra of lignin subunits [J].

de Oliveira, Eliane M. ;

Sanchez, Sergio d'A. ;

Bettega, Marcio H. F. ;

Natalense, Alexandra P. P. ;

Lima, Marco A. P. ;

Varella, Marcio T. do N. .

PHYSICAL REVIEW A, 2012, 86 (02)

← 1 2 3 4 →