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Electron density, interaction energy and hydrogen-bond radius of C–H···O interaction
Ist Teil von
Current science (Bangalore), 2018-03, Vol.114 (6), p.1295-1298
Ort / Verlag
Current Science Association
Erscheinungsjahr
2018
Link zum Volltext
Quelle
EZB Free E-Journals
Beschreibungen/Notizen
Atoms in theoretical analysis of molecules was used to study C–H···O interaction taking five different molecules with the same acceptor, O of water. The relation between electron density at hydrogen-bond critical point and interaction energy has been studied and hydrogen-bond radii were derived. Although a linear relationship was obtained like other intermolecular interactions, the value of linear parameters was found to be different when a similar type of interaction was compared suggesting that the parameters depend on the type of acceptor and donor and not the type of interaction. The H-bond radii for this type of interaction were found to have significant variance.