Structure and Electronic Transitions of C7H4O2+ and C7H5O2+ Ions: Neon Matrix and Theoretical Studies

Jan Fulara; Sonia Erattupuzha; Iryna Garkusha; John P Maier

doi:10.1021/acs.jpca.6b10687

Structure and Electronic Transitions of C₇H₄O₂⁺ and C₇H₅O₂⁺ Ions: Neon Matrix and Theoretical Studies

J Phys Chem A. 2016 Dec 29;120(51):10134-10140. doi: 10.1021/acs.jpca.6b10687. Epub 2016 Dec 15.

Authors

Jan Fulara^{1

2}, Sonia Erattupuzha¹, Iryna Garkusha¹, John P Maier¹

Affiliations

¹ Department of Chemistry, University of Basel , Klingelbergstrasse 80, CH-4056, Basel, Switzerland.
² Institute of Physics, Polish Academy of Sciences , Al. Lotników, 32/46, PL-02-668 Warsaw, Poland.

PMID: 27976905
DOI: 10.1021/acs.jpca.6b10687

Abstract

C₇H₄O₂⁺ and C₇H₅O₂⁺ ions and the respective neutrals have been investigated by absorption spectroscopy in neon matrixes following mass selection of ions produced from salicylic acid. Three electronic transitions starting at 649.6, 431.0, and 372.0 nm are detected for C₇H₄O₂⁺ and assigned on the basis of CASPT2 energies and Franck-Condon simulations as the excitations from the X ²A″ to the 1 ²A″, 2 ²A″, and 3 ²A″ electronic states of 6-(oxomethylene)-2,4-cyclohexadien-1-one ion (A⁺). Absorptions commencing at 366.4 nm are observed for C₇H₅O₂⁺ and assigned to the 1 ²A' ← X ²A' electronic transition of (2-hydroxyphenyl)methanone ion (J⁺). Neutralization of J⁺ leads to the appearance of four absorption systems attributed to the 4 ²A″, 3 ²A″, 2 ²A″, and 1 ²A″ ← X ²A″ transitions of J with origin bands 291.3, 361.2, 393.8, and 461.2 nm.