Infrared vibrational autodetachment spectroscopy of microsolvated benzonitrile radical anions

Toshihiko Maeyama, Izumi Yagi, Yasuhiro Murota, Asuka Fujii, Naohiko Mikami

Research output: Contribution to journalArticlepeer-review

6 Citations (Scopus)

Abstract

Vibrational spectra of microsolvated benzonitrile radical anions (C 6H5CN--S; S = H2O and CH 3OH) were measured by probing the electron detachment efficiency in the 3 μm region, representing resonance bands of autodetachment via OH stretching vibrations of the solvent molecules. The hydrogen-bonded OH band for both the cluster anions exhibited a large shift to the lower energy side with approximately 300 cm- compared to those for the corresponding neutral clusters. The solvent molecules are bound collinearly to the edge of the CN group of the benzonitrile anion in the cluster structures optimized with the density functional theory, in which the simulated vibrational energies are in good agreement with the observed band positions. Natural population analyses were performed for a qualitative implication in changes of solvent orientation upon electron attachment. Asymmetric band shapes depending on the vibrational modes are discussed with respect to dynamics of the autodetachment process from a theoretical aspect incorporated with density functional calculations.

Original languageEnglish
Pages (from-to)13712-13716
Number of pages5
JournalJournal of Physical Chemistry A
Volume110
Issue number51
DOIs
Publication statusPublished - 2006 Dec 28

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry

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