Structural nonrigidity of 9,9,10-trimethyland 4,5,9,9,10-pentamethylphenanthrenylium ions

Autor:	Vyacheslav G. Shubin, G. E. Sal’nikov, V. A. Bushmelev, A. M. Genaev
Rok vydání:	2010
Předmět:	Cross section (physics) Chemistry Chemical shift Organic Chemistry Potential energy surface Atomic physics Carbon-13 NMR Molecular physics Spectral line Ion
Zdroj:	Russian Journal of Organic Chemistry. 46:520-527
ISSN:	1608-3393 1070-4280
DOI:	10.1134/s1070428010040123
Popis:	DFT quantum-chemical calculations predicted structural nonrigidity of 9,9,10-trimethyl- and 4,5,9,9,10-pentamethylphenanthrenylium ions. The cross section of the potential energy surface at the nonrigidity coordinate for the first of these ions is symmetric, and for the second, asymmetric. These results were confirmed experimentally: the 13C NMR spectra of 4,5,9,9,10-pentamethylphenanthrenylium showed considerable temperature dependence of chemical shifts which is not typical of 9,9,10-trimethylphenanthrenylium.
Databáze:	OpenAIRE
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