Peptides from Non-Amino Acid Sources. II. A Quantum-Chemical Study of the Isomers of Formamide

M. A. Robb, I. Csizmadia

Research output: Contribution to journalArticle

54 Citations (Scopus)

Abstract

Ab initio molecular-orbital calculations have been carried out on nine isomers corresponding to the empirical formula of CH3NO. The near-Hartree-Fock wavefunctions were used to calculate the groundstate energies as well as dipole moments. The total energy values and transition moments of the first 12 singlet and triplet excited states have been calculated by the virtual orbital technique. These latter results were relevant to some questions in photochemistry and also gave the basis of the theoretical electronic spectra. The computed total energies for the electronic ground states of the nine isomers studied showed that fonnamide, the model compound for the peptide bond, was much more stable than the other eight isomers.

Original languageEnglish
Pages (from-to)1819-1829
Number of pages11
JournalThe Journal of Chemical Physics
Volume50
Issue number4
Publication statusPublished - 1969

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Isomers
peptides
isomers
Peptides
acids
Acids
Orbital calculations
Photochemical reactions
Dipole moment
Molecular orbitals
Wave functions
Excited states
electronic spectra
photochemical reactions
Ground state
energy
molecular orbitals
dipole moments
moments
orbitals

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics

Cite this

Peptides from Non-Amino Acid Sources. II. A Quantum-Chemical Study of the Isomers of Formamide. / Robb, M. A.; Csizmadia, I.

In: The Journal of Chemical Physics, Vol. 50, No. 4, 1969, p. 1819-1829.

Research output: Contribution to journalArticle

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