Comparison of experimental and theoretical 13C-NMR chemical shifts of various a-oximinoketone

Abstract

Ni(Ⅱ)를 함유하는 보조 효소 F430의 촉매 과정을 이해하기 위해 methyl과 phenyl 작용기를 갖는 거대 고리 리간드가 합성 중에 선구 물질인 다양한 종류의 a-oximino-ketone들이 얻어졌다. a-oximinoketone의 실험적 13C-NMR chemical shifts들과 gaussian 98 program package를 이용하여 Becks-three-parameter hybrid (B3LYP)와 Hartree-Fock (HF) level 그리고 여러 다른 basis set를 이용하여 양자화학적으로 얻어진 13C-NMR chemical shift를 비교하였다. Different kinds of a-oximinoketones as precursor of macrocyclic ring ligand were obtained in the middle of synthesis of macrocyclic ring containing methyl and phenyl side chain as a model of Ni(Ⅱ)- containing coenzyme F430. The experimental chemical shifts of synthesized a-oximinoketones were compared with theoretical chemical shifts those were computed at level of B3LYP and HF with different basis set using gaussian98 program package.