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Vibrational Analysis of Dopamine Neutral Bae based on Density Functional Force Field
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  • Vibrational Analysis of Dopamine Neutral Bae based on Density Functional Force Field
  • Vibrational Analysis of Dopamine Neutral Bae based on Density Functional Force Field
저자명
박선경,이남수,이상호,Park. Seon Gyeong,Lee. Nam Su,Lee. Sang Ho
간행물명
Bulletin of the Korean Chemical Society
권/호정보
2000년|21권 10호|pp.1035-1038 (4 pages)
발행정보
대한화학회
파일정보
정기간행물|ENG|
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이 논문은 한국과학기술정보연구원과 논문 연계를 통해 무료로 제공되는 원문입니다.
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기타언어초록

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 trans form 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.