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MO Studies on configuration and Conformation (VI). FMO Interpretation of Nonbonded Interactions
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  • MO Studies on configuration and Conformation (VI). FMO Interpretation of Nonbonded Interactions
  • MO Studies on configuration and Conformation (VI). FMO Interpretation of Nonbonded Interactions
저자명
Lee. Ik-Choon
간행물명
Bulletin of the Korean Chemical Society
권/호정보
1980년|1권 1호|pp.4-10 (7 pages)
발행정보
대한화학회
파일정보
정기간행물|ENG|
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이 논문은 한국과학기술정보연구원과 논문 연계를 통해 무료로 제공되는 원문입니다.
서지반출

기타언어초록

Simple rules for predicting nonbonded interactions have been proposed. It was found that an end-to-end nonbonded interaction is either attractive or repulsive depending on the sign of the product of AO coefficients of two end atoms in the HOMO of a closed shell conjugated system with a crowded structure. The nonbonded attraction becomes the greatest in a 4N + 2 electron conjugated system, while it is repulsive in a 4N electron system. For 4N + 1 and 4N - 1 electron systems, it is attractive but the effect is less than that in 4N + 2 system. As a result of the attractive interaction, the overlap population of an atom pair increases (decreases) if the HOMO is antibonding (bonding) for the atom pair. The rules were illustrated with some examples.