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Effect of the donor-acceptor interaction in the hydrogen bond Y = O...H - X on the displacement of the valence vibration band of the Y = O group

✍ Scribed by Yu. M. Boyarchuk


Publisher
SP MAIK Nauka/Interperiodica
Year
1968
Tongue
English
Weight
253 KB
Volume
8
Category
Article
ISSN
0022-4766

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πŸ“œ SIMILAR VOLUMES


Theoretical study of (XYOβ‹―Hβ‹―OXY)+ (X, Y=
✍ Asit K. Chandra; ThΓ©rΓ¨se Zeegers-Huyskens πŸ“‚ Article πŸ“… 2004 πŸ› Elsevier Science 🌐 English βš– 242 KB

The hydrogen bonds in (XYO Fl, Cl) are investigated theoretically by using DFT-type B3LYP functional with the 6-311ΓΎΓΎG(2d, 2p) basis set. The optimized geometries, binding energies, harmonic vibrational frequencies and intensities, and the natural charges on the different atoms are calculated. The p