| Autor: |
Taurian, O. E., Lunell, S., Tellgren, R. |
| Předmět: |
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| Zdroj: |
Journal of Chemical Physics; 5/1/1987, Vol. 86 Issue 9, p5053, 7p |
| Abstrakt: |
The deformation electron density of KH(HCOO)2 has been studied from quantum mechanical ab initio MO-LCAO-SCF calculations and compared with X–N maps obtained at 120 K. The two formate groups are connected with a short noncentered hydrogen bond (2.437 Å). The deformation density in the covalent bonds and in the hydrogen bond is discussed and compared to results obtained from similar molecules. The nature of the hydrogen bond is found to be best described as a proton shared between two acceptors. The effect of the crystal field has been calculated and illustrated in double difference maps. The relation between the observed charge flow and the noncentered nature of the hydrogen bond is discussed. [ABSTRACT FROM AUTHOR] |
| Databáze: |
Complementary Index |
| Externí odkaz: |
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