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Journal of the Korean Chemical Society (JKCS)

ISSN 1017-2548(Print)
ISSN 2234-8530(Online)
Volume 54, Number 3
JKCSEZ 54(3)
June 20, 2010 

Intramolecular Hydrogen Bonding in 2-Fluorocyclopropanemethanol and 2-Chlorocyclopropanemethanol as Studied by ab Initio Calculation

2-Fluorocyclopropanemethanol과 2-Chlorocyclopropanemethanol의 분자 내 수소결합 가능성에 대한 이론연구
Min Kyeong Kwon, Eun Mo Sung*

권민경, 성은모*
2-Fluorocyclopropanemethanol, 2-Chlorocyclopropanemethanol, 분자 내 수소결합 , 2-Fluorocyclopropanemethanol, 2-Chlorocyclopropanemethanol, Intramolecular hydrogen bonding

2-Fluorocyclopropanemethanol and 2-chlorocyclopropanemethanol have been studied with MP2 and B3LYP methods with 6-311++G(d,p) basis set. The optimized structures show several stable conformers. The most stable conformer show the possibility of intramolecular hydrogen bonding, but the distance between H…F, or H…Cl is longer than van der Waals radii and it may not be strong covalent bonding. Rather the second stable conformer has optimum structure for intramolecular hydrogen bonding but the energy of the conformer is 5 ~ 7 kJ higher than the most stable conformer. When the methanol group and the F or Cl atom have opposite direction, the conformers are less stable than the most stable conformer.

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