Investigation of frequency coupling in the IR spectra of 4H-pyrido(1,2a)pyrimidin-4-one derivatives

G. Horaváth, M. Pongor-Csákvári, A. I. Kiss, G. Fogarasi, P. Pulay

Research output: Contribution to journalArticle

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Abstract

The IR spectra of 4H-pyrido(1,2a)pyrimidin-4-one derivatives have been investigated in solid state and different solvents, at different temperatures. The experimental data of several keto-ester derivatives with an ester group in position 3 suggest coupling of the CO stretching frequencies. The CO band of higher frequency is more intense, the separation being 30-80 cm-1. The force constants of the CO bonds have been calculated by the CNDO/2 method. The results of computation are in good accordance with the experimental data: the frequency separation arises mainly from the different CO vibrations, the intensities can be explained only by frequency coupling.

Original languageEnglish
Pages (from-to)2293-2297
Number of pages5
JournalTetrahedron
Volume33
Issue number17
DOIs
Publication statusPublished - 1977

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Carbon Monoxide
Derivatives
Esters
Vibration
Stretching
Temperature

ASJC Scopus subject areas

  • Biochemistry
  • Organic Chemistry
  • Drug Discovery

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Investigation of frequency coupling in the IR spectra of 4H-pyrido(1,2a)pyrimidin-4-one derivatives. / Horaváth, G.; Pongor-Csákvári, M.; Kiss, A. I.; Fogarasi, G.; Pulay, P.

In: Tetrahedron, Vol. 33, No. 17, 1977, p. 2293-2297.

Research output: Contribution to journalArticle

Horaváth, G. ; Pongor-Csákvári, M. ; Kiss, A. I. ; Fogarasi, G. ; Pulay, P. / Investigation of frequency coupling in the IR spectra of 4H-pyrido(1,2a)pyrimidin-4-one derivatives. In: Tetrahedron. 1977 ; Vol. 33, No. 17. pp. 2293-2297.
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AU - Kiss, A. I.

AU - Fogarasi, G.

AU - Pulay, P.

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