Charge distribution within hypercarbon-halogenated 1-Ph-2-X-1,2-dicarba- closo-dodecaboranes, (X = F, Cl, Br, I): A dipole moment and computational study

Charge distribution within hypercarbon-halogenated 1-Ph-2-X-1,2-dicarba- closo-dodecaboranes, (X = F, Cl, Br, I): A dipole moment and computational study

Vector analyses of experimental dipole moments of a series of halogenated 1-Ph-2-X-1,2-dicarba- closo-dodecaboranes, (X = F, Cl, Br, I) combined with theoretical calculations show that there are intramolecular contacts between heavy halogens (Br and I) and the benzene ring, whereas this attraction i...

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Veröffentlicht in:Journal of molecular structure 2010-08, Vol.978 (1), p.246-249
Hauptverfasser: Hnyk, Drahomír, Všetečka, Václav, Drož, Ladislav
Format: Artikel
Sprache:eng
Schlagworte:
Attraction
Benzene
Carboranes
Charge distribution
Dipole moment
Dipole moments
Halogens
Mathematical analysis
Molecular structure
Vector analysis
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Zusammenfassung:Vector analyses of experimental dipole moments of a series of halogenated 1-Ph-2-X-1,2-dicarba- closo-dodecaboranes, (X = F, Cl, Br, I) combined with theoretical calculations show that there are intramolecular contacts between heavy halogens (Br and I) and the benzene ring, whereas this attraction is absent for F and Cl.
ISSN:0022-2860
1872-8014
DOI:10.1016/j.molstruc.2010.02.027