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Journal of the Korean Chemical Society (JKCS)

ISSN 1017-2548(Print)
ISSN 2234-8530(Online)
Volume 23, Number 1
JKCSEZ 23(1)
February 20, 1979 

Bonding and Antibonding Regions (Ⅱ). Origin of Barriers to Internal Rotation of H2O2 and C2H6

결합공간과 반결합공간 (제2보). H2O2의 C2H6의 Internal Rotation Barrier의 원천적 요인
Hojing Kim, Duckhwan Lee

김호징, 이덕환
과산화수소와 에탄의 integral rotation barrier의 원천적 요인을 결합 공간과 반결합 공간의 개념을 이용하여 연구하였다. internal rotation barrier는, 중심 원자의 존재로 인하여 천이밀도가 중심 원자가 없을 때보다 더 많이 반결합 공간으로 쏠림에 기인 함을 밝혔다. 이러한 천이밀도의 쏠림은 강한 O-H (또는 C-H) 결합에 의하여 내부 회전에 따른 전자밀도의 변화가 적어지는 것으로 설명할 수 있음을 보였다.

The origin of barriers to internal rotation of hydrogen peroxide and ethane is investigated by using the concept of Bonding and Antibonding Regions. The strong bond formations between the axial and end atoms on the same side make the real charge densities in these molecules less dependent on conformations than those in the hypothetical molecules having no axial atoms. Thus, the existence of the axial atoms should induce the migration of the transition density from the Bonding region to the Antibonding region. Barrier to internal rotation can be understood in terms of this migration of the transition density to such an extent that the change in nuclear-nuclear repulsion energy becomes the dominating part of the total perturbation energy.

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