| Autor: |
Li, An Yong, Ji, Hong Bo, Cao, Li Juan |
| Předmět: |
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| Zdroj: |
Journal of Chemical Physics; 10/28/2009, Vol. 131 Issue 16, p164305, 8p, 1 Color Photograph, 2 Diagrams, 3 Charts, 1 Graph |
| Abstrakt: |
Pyridine generally acts as the proton acceptors in the hydrogen bonding interaction by using its lone pair n(N) or π-electrons. Some previous research indicated that for the N-type H-bond, the ring breathing mode v1, the N-para-C stretching mode v6a and the meta-CC stretching mode v8a of pyridine showed a frequency blueshift but the triangle mode v12 had no change in frequency. Both electrostatic interaction and charge transfer caused by intermolecular hyperconjugation n(N)→σ*(HX) have contributions to the frequency blue shifts, while charge transfer is predominant at equilibrium intermolecular distance. An intramolecular hyperconjugation between the lone pair n(N) and the two σ*(meta-CC) orbitals in the pyridine ring provides a reasonable interpretation for the effect of charge transfer on the ring stretching modes upon formation of the N-type H-bonding. [ABSTRACT FROM AUTHOR] |
| Databáze: |
Complementary Index |
| Externí odkaz: |
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