An updated look at the infrared spectrum of fulvenallene and fulvenallenyl

Brown, Alaina R.

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https://hdl.handle.net/2142/100578 Copy

Description

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.

Issue Date

2018-06-18

Keyword(s)

Radicals

Date of Ingest

• 2018-08-17T16:09:13Z
• 2018-12-12T22:37:15Z

Abstract

The closed shell species fulvenallene (C7H6) and the fulvenallenyl radical (C7H5) are produced via thermal decomposition of phthalide (C8H6O2) 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 cm−1 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.

Publisher

International Symposium on Molecular Spectroscopy

Type of Resource

text

Genre of Resource

Conference Paper / Presentation

Language

eng

Permalink

http://hdl.handle.net/2142/100578

DOI

10.15278/isms.2018.MJ01

Copyright and License Information

Copyright 2018 Alaina R. Brown

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