Halogen as halogen-bonding donor and hydrogen-bonding acceptor simultaneously in ring-shaped H3N times X(Y) times HF (X = Cl, Br and Y = F, Cl, Br) Complexes

A series of ring-shaped molecular complexes formed by H3N, HF and XY (X = Cl, Br and Y = F, Cl, Br) have been investigated at the MP2/aug-cc-pVTZ level of theory. Their optimized geometry, stretching mode, and interaction energy have been obtained. We found that each complex possesses two red-shifte...

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Veröffentlicht in:	Physical chemistry chemical physics : PCCP 2011-01, Vol.13 (16), p.7408-7418
Hauptverfasser:	Zhou, Pan-Pan, Qiu, Wen-Yuan, Liu, Shubin, Jin, Neng-Zhi
Format:	Artikel
Sprache:	eng
Schlagworte:	Bonding Bonding strength Charge transfer Critical point Formations Halogens Hydrogen bonds Physical chemistry
Online-Zugang:	Volltext
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