Addition of CH2O to arginine - A theoretical study by ab initio method

Cornelia Kozmutza, E. M. Evleth, L. Udvardi, J. Pipek

Research output: Contribution to journalArticle

1 Citation (Scopus)

Abstract

Arginine is an acid possessing a guanidine side group which is protonated at all biological pHs, R-NH-C(=NH2/+)-NH2. We have performed computations on the neutral species by the ab initio method using MINI and 6-31G(d) basis sets. Geometry optimization at the HF SCF level has also been carried out using the 6-31G(d) basis set. We investigated the addition of formaldehyde to both the NH2- and H-N=C- sites of the guanidine side group. The calculated exothermicities of the reactions with formaldehyde were found different for the above structures. We are planning to determine the energy barriers for these reactions in the near future.

Original languageEnglish
Pages (from-to)219-224
Number of pages6
JournalActa Biologica Hungarica
Volume49
Issue number2-4
Publication statusPublished - 1998

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guanidines
Guanidine
formaldehyde
theoretical study
Formaldehyde
arginine
Arginine
Theoretical Models
Energy barriers
planning
Planning
geometry
Acids
Geometry
acids
acid
energy
methodology
method

Keywords

  • Ab initio method
  • Arginine
  • Formaldehyde

ASJC Scopus subject areas

  • Agricultural and Biological Sciences(all)

Cite this

Addition of CH2O to arginine - A theoretical study by ab initio method. / Kozmutza, Cornelia; Evleth, E. M.; Udvardi, L.; Pipek, J.

In: Acta Biologica Hungarica, Vol. 49, No. 2-4, 1998, p. 219-224.

Research output: Contribution to journalArticle

Kozmutza, C, Evleth, EM, Udvardi, L & Pipek, J 1998, 'Addition of CH2O to arginine - A theoretical study by ab initio method', Acta Biologica Hungarica, vol. 49, no. 2-4, pp. 219-224.
Kozmutza, Cornelia ; Evleth, E. M. ; Udvardi, L. ; Pipek, J. / Addition of CH2O to arginine - A theoretical study by ab initio method. In: Acta Biologica Hungarica. 1998 ; Vol. 49, No. 2-4. pp. 219-224.
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