한국결정학회지 (Korean Journal of Crystallography)

한국결정학회 (Korean Crystallographic Association)
권호 표지

화합물내에서의 수소원자의 이상적 위치계산

Calculation of the Ideal Positions of Hydrogen Atoms in Compounds

  • Suh Il-Bwan (Department of Physics, Chungnam National University) ;
  • Kim Kyung-Han (Department of Physics, Chungnam National University) ;
  • Oh Mi-Ran (Department of Physics, Chungnam National University) ;
  • Park Koon Ha (Department of Chemistry, Chungnam National University) ;
  • Kim Moon-Jib (Department of Physics, Soon Chun Hyang University)
  • 발행 : 1997.06.01
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초록

화합물내에 존재하는 다음 7가지 수소원자의 이상적인 위치들의 한가지 계산법을 보였다. (1) 3급 C-H, (2) 2급 C-H, (3) 1급 C-H, (4) 방향환 C-H와 N-H, (5) 수산기 O-H, (6) 말단평면내의 2개의 수소 (7) 선형인 X-C-H를 갖는 아세틸렌 C-H.

A method for the calculation of the idealized hydrogen positions in the following seven different kinds of compounds has been shown: (1) tertiary C-H, (2) secondary C-H, (3) $CH_3$ group with tetrahedral angles, (4) aromatic C-H or amide N-H, (5) O-H group with X-O-H angle tetrahedral, (6) terminal $X=CH_2$ or $X=NH_2^+$ with the hydrogen atoms in a plane and (7) acetylenic C-H with X-C-H linear.

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