TY - JOUR

T1 - Electron stimulated ring opening in diphenylphthalide dicarboxylic acid

T2 - Its likely role in the unique properties of phthalide-based materials

AU - Pshenichnyuk, Stanislav A.

AU - Modelli, Alberto

AU - Asfandiarov, Nail L.

AU - Lazneva, Eleonora F.

AU - Komolov, Alexei S.

PY - 2019/12

Y1 - 2019/12

N2 - The electronic properties of diphenylphthalide dicarboxylic acid (DPDA) are studied under gas-phase conditions using dissociative electron attachment spectroscopy and in the condensed environment by means of total current spectroscopy. The experimental features are assigned with the support of density functional theory calculations of the energies of the lowest-lying anion states to describe both resonances responsible for low-energy (0-15 eV) electron attachment to the isolated molecule and the maxima in the density of unoccupied electronic states in the condensed ultrathin (up to 10 nm) films. Resonance electron attachment to DPDA is found to be followed by the opening of the γ-lactone ring in the molecular negative ions, an unusual mechanism leading to their stabilization. A similar mechanism is expected to be responsible for the unique properties of phthalide-based materials in the condensed state.

AB - The electronic properties of diphenylphthalide dicarboxylic acid (DPDA) are studied under gas-phase conditions using dissociative electron attachment spectroscopy and in the condensed environment by means of total current spectroscopy. The experimental features are assigned with the support of density functional theory calculations of the energies of the lowest-lying anion states to describe both resonances responsible for low-energy (0-15 eV) electron attachment to the isolated molecule and the maxima in the density of unoccupied electronic states in the condensed ultrathin (up to 10 nm) films. Resonance electron attachment to DPDA is found to be followed by the opening of the γ-lactone ring in the molecular negative ions, an unusual mechanism leading to their stabilization. A similar mechanism is expected to be responsible for the unique properties of phthalide-based materials in the condensed state.

KW - Density functional theory

KW - electronic properties

KW - Electrons

KW - negative ions

KW - Ultrathin films

KW - POLYMERS

KW - STATES

KW - HYDROCARBONS

KW - MOLECULES

KW - DENSITY

KW - CONDUCTIVITY

KW - ENERGIES

KW - RESONANCES

KW - NEGATIVE-IONS

KW - SCATTERING

UR - http://www.scopus.com/inward/record.url?scp=85076350966&partnerID=8YFLogxK

UR - http://www.mendeley.com/research/electron-stimulated-ring-opening-diphenylphthalide-dicarboxylic-acid-likely-role-unique-properties-p

U2 - 10.1063/1.5130152

DO - 10.1063/1.5130152

M3 - Article

C2 - 31822089

AN - SCOPUS:85076350966

VL - 151

JO - Journal of Chemical Physics

JF - Journal of Chemical Physics

SN - 0021-9606

IS - 21

M1 - 214309

ER -