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Electronic Structure of 5-Hydroxyindole: From Gas Phase to Explicit Solvation

✍ Scribed by Robinson, David; Besley, Nicholas A.; Lunt, Elizabeth A. M.; O’Shea, Paul; Hirst, Jonathan D.

Book ID
121434345
Publisher
American Chemical Society
Year
2009
Tongue
English
Weight
128 KB
Volume
113
Category
Article
ISSN
0022-3654

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✍ Adel Awadallah; Klaus Kowski; Paul Rademacher 📂 Article 📅 1997 🏛 Journal of Heterocyclic Chemistry 🌐 English ⚖ 686 KB

## Abstract The photoelectron spectra of substituted tetrazoles 1–3, 1,4‐dihydro‐5__H__‐tetrazol‐5‐ones 4–9, and 1,4‐dihydro‐5__H__‐tetrazole‐5‐thiones 10–15 have been recorded. Based on PM3 and some __ab initio__ calculations, the ionization potentials have been assigned to molecular orbitals. Gas