Journal of the Korean Society of Industry Convergence (한국산업융합학회 논문집)

The Korean Society of Industry Convergence (한국산업융합학회)
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Theoretical Studies of Diphosphinoaminoethane Ligands with Methyl Group

착물을 형성하는 가지달린 사슬형 아미노포스린류 리간드에 대한 이론적 연구

  • Lee, Chul-Jae (School of Chemical Industry, Yeungnam College of Science & Technology) ;
  • Kim, Dong-Yub (School of Chemical Industry, Yeungnam College of Science & Technology) ;
  • Jung, Maeng-Joon (School of Nano & Materials Science Engineering, Kyungpook National University)
  • 이철재 (영남이공대학 화장품화공학부) ;
  • 김동엽 (영남이공대학 화장품화공학부) ;
  • 정맹준 (경북대학교 과학기술대학 나노소재공학부)
  • Received : 2012.09.04
  • Accepted : 2012.11.22
  • Published : 2012.11.30
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Abstract

In order to explain observed catalytic reactivity of aminophosphine complexes (seven-membered chelate), total energy, net charge, atomic orbital electron population, HOMO and LUMO energy of free ligands are calculated by PM3 methods of HyperChem 6.0. Free ligands are 1,2-bis{(diphosphino)amino}propane{$H_2PNHCH_2CH(CH_3)NHPH_2$;ligand 1},1,2-bis{(dimenylphosphino)amino}propane{$(CH_3)_2PNHCH_2CH(CH_3)NHP(CH_3)_2$;ligand 2},1,2-bis{(diphenylphosphino)amino}propane{$(C_6H_5)_2PNHCH_2CH(CH_3)NHP(C_6H_5)_2$;ligand 3}. The result showed that ligand 3 is stable than ligand 2 and ligand 1 and ligand 2 is stable than ligand 1 in total energy. Net charge of P atom is changed by H atom, methyl groups and phenyl groups in P atoms. Net charge of N atoms in ligands is nagative. The results of atomic orbital electron population are similar net charge data..

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