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Bulletin of the Korean Chemical Society (BKCS)

ISSN 0253-2964(Print)
ISSN 1229-5949(Online)
Volume 21, Number 10
BKCSDE 21(10)
October 20, 2000 

 
Title
Vibrational Analysis of Dopamine Neutral Base based on Density Functional Force Field
Author
Sun-Kyung Park, Nam-Soo Lee, Sang-Ho Lee
Keywords
Abstract
Vibrational properties of dopamine neutral species in powder state have been studied by means of the normal mode analysis based on the force constants obtained from the density functional calculation at B3LYP level and the results of Fourier transform Raman and infrared spectroscopic measurements. Ab initio calculation at MP2 level shows that the trans conformer of dopamine has higher electronic energy about 1.4 kcal/mol than those of the gauche+ and the gauche-conformers, and two gauche conformers have almost the same energies. Free energies calculated at HF and B3LYP levels show very similar values for three conformers within 0.3 kcal/mol. Empirical force field has been constructed from force constants of three conformers, and refined upon ex-perimental Raman spectrum of dopamine to rigorous values. The major species of dopamine neutral base in the powder state is considered a trans conformer as shown in the crystallographic study of dopamine cationic salt.
Page
959 - 968
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