Methanol-pyridine derivatives hydrogen bonded complexes : correlation between OH stretching frequencies and the n orbital energy determined by CNDO/2
✍ Scribed by J.P. Seguin; R. Uzan; J.P. Doucet
- Publisher
- Elsevier Science
- Year
- 1981
- Weight
- 677 KB
- Volume
- 19
- Category
- Article
- ISSN
- 0378-4487
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✦ Synopsis
The electronic population localized on the nitrogen atom and the energy of the highest occupied molecular orbitals for 17 pyridine derivatives have been calculated using the CNDCl/Z method. We have measured the weakening of OH stretching of methanol associated to these pyridines. There is no correlation between the variation of AwOH and a charge parameter of the pyridinic compound. The comparison of energies characterizing the n orbital obtained by different methods show that AvOH are linearly correlated with ionization potentials ; with CNDO/Z results we observe a different sensitivity depending on the fact that the substituents are electron donating or electron withdrawing ones.