Theoretical investigation of the structure and conformational behaviour of small selenophene oligomers
β Scribed by Salvatore Millefiori; Andrea Alparone
- Book ID
- 117541856
- Publisher
- Elsevier Science
- Year
- 1998
- Tongue
- English
- Weight
- 632 KB
- Volume
- 95
- Category
- Article
- ISSN
- 0379-6779
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Using ab initio theoretical approaches, we investigated the relative stability of two of the possible isomers of N-phenylbenzohydroxamic acid, PhCONOHPh. In particular, within the framework of density functional theory (DFT), we studied the cis and trans conformational isomers of PhCONOHPh, both in
The 'H NMR spectra of [S]metacyclophane C&t, and of its 8,11-dichloro derivative & are reported. 2 Has a rigid conformation A between -50 and +150Β°C. Conformation A is also the preferred one (85%) for l& at -47 OC, but l&,-A is in equilibrium with a second conformer l&-B, for which spectral paramete