Journal of the Korean Chemical Society (대한화학회지)

Korean Chemical Society (대한화학회)
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Ab Initio Studies on Substituent Effects of Substituted Pyridines

치환 피리딘의 치환기 효과에 대한 Ab initio 연구

  • Lee, Gab Yong (Department of Chemistry, Catolic University of Taegu-Hyosung) ;
  • Chang, Mahn Sik (Department of Chemistry, The Third Military Academy)
  • 이갑용 (대구효성가톨릭대학교 자연대학 화학과) ;
  • 장만식 (육군제3사관학교 화학과)
  • Published : 19990800
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Abstract

Ab initio calculation is performed to estimate the substituent effects for Para-substituted pyridines. Electrostatic potentials are obtained from ab initio molecular orbital wavefunctions of optimized structures for substituted pyridines. Electrostatic potentials are computed to be minimum at nitrogen atom of pyridines. The potential minima are good correlated with the substituent constants, ${\sigma}_p$ and with the ${\Delta}pKa$. It is shown that the electrostatic potential minima can be used as a measure of substituent effects.

파라-치환 피리딘의 치환기 효과를 조사하기 위하여 Ab initio 계산을 수행하였다. 여러 치환 피리딘의 최적화 된 구조로부터 정전기전위를 계산한 결과 피리딘의 질소 원자에서 최소값을 나타내었으며, 최소정전기전위 값은 Hammett 치환기 상수, ${\sigma}_p$ 및 ${\Delta}pKa$와 홀륭한 상관성이 있음을 알았다. 그 결과 최소정전기전위가 치환기 효과를 나타내는 척도로 사용될 수 있음을 알 수 있었다.

Keywords

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