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Accurate ab initio determination of spectroscopic and thermochemical properties of mono- and dichlorocarbenes

✍ Scribed by Tarczay, György; Miller, Terry A.; Czakó, Gábor; Császár, Attila G.

Book ID
120316259
Publisher
Royal Society of Chemistry
Year
2005
Tongue
English
Weight
674 KB
Volume
7
Category
Article
ISSN
1463-9076

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✍ Rosa MarÍA Claramunt; Dionisia Sanz; Ibon Alkorta; JosÉ Elguero; ConceptiÓN Foce 📂 Article 📅 2001 🏛 Journal of Heterocyclic Chemistry 🌐 English ⚖ 62 KB

## Abstract We report the __ab initio__ study of twenty‐four azolides derived from pyrrole, imidazole, pyrazole, both triazoles, tetrazole, pentazole, indole and carbazole bearing at the nitrogen atom the groups COMe, CHO, COCF~3~ and CO~2~Me. Theoretical values (isomerism, barriers, dipole moments