Regioisomer-specific electron affinities and electronic structures of C 70 para-adducts at polar and equatorial positions with (bromo)benzyl radicals: photoelectron spectroscopy and theoretical study
Journal Article
·
· Physical Chemistry Chemical Physics. PCCP (Print)
Negative ion photoelectron spectroscopy shows interesting regioisomer-specific electron affinities (EAs) of 2,5– and 7,23– para-adducts of C70 [(ArCH2)2C70] (Ar = Ph, o-, m-, and p-BrC6H4). Their EA values are larger than that of C70 by 5-150 meV with the 2,5– polar adducts’ EAs being higher than their corresponding 7,23– equatorial counterparts, exhibiting appreciable EA tunable ranges and regioisomer specificity. Density functional theory (DFT) calculations reproduce both the experimental EA values and EA trends very well.
- Research Organization:
- Pacific Northwest National Lab. (PNNL), Richland, WA (United States). Environmental Molecular Sciences Lab. (EMSL)
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- DOE Contract Number:
- AC05-76RL01830
- OSTI ID:
- 1322499
- Report Number(s):
- PNNL-SA-118591; 49062; KC0301050
- Journal Information:
- Physical Chemistry Chemical Physics. PCCP (Print), Vol. 18, Issue 28; ISSN 1463-9076
- Publisher:
- Royal Society of Chemistry
- Country of Publication:
- United States
- Language:
- English
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