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Title:AN UPDATED LOOK AT THE INFRARED SPECTRUM OF FULVENALLENE AND FULVENALLENYL
Author(s):Brown, Alaina R.
Contributor(s):Douberly, Gary E.; Franke, Peter R.; Brice, Joseph T.
Subject(s):Radicals
Abstract:The closed shell species fulvenallene (C$_{7}$H$_{6}$) and the fulvenallenyl radical (C$_{7}$H$_{5}$) are produced via thermal decomposition of phthalide (C$_{8}$H$_{6}$O$_{2}$) in a continuous-wave SiC pyrolysis furnace. Prompt pick-up and solvation of these species in helium droplets allows for the measurement of well-resolved infrared spectra in the CH stretching region. VPT2+K simulations based on a hybrid CCSD(T) force field with quadratic (cubic and quartic) force constants computed using the ANO1 (ANO0) basis set are used to predict anharmonic frequencies for both species. The 3300 \wn region of the spectrum contains the acetylenic stretch of fulvenallenyl which serves as a sensitive marker for the extent of delocalization between the conjugated propargyl and cyclopentadienyl subunits of the radical. This delocalization is explored with spin density calculations at the B3LYP/aug-cc-pVTZ and ROHF-CCSD(T)/ANO1 levels of theory.
Issue Date:06/18/18
Publisher:International Symposium on Molecular Spectroscopy
Citation Info:APS
Genre:Conference Paper / Presentation
Type:Text
Language:English
URI:http://hdl.handle.net/2142/100578
DOI:10.15278/isms.2018.MJ01
Other Identifier(s):MJ01
Date Available in IDEALS:2018-08-17
2018-12-12


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