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あぁかがさざただなはばぱまやゃらわゎんいぃきぎしじちぢにひびぴみりうぅくぐすずつづっぬふぶぷむゆゅるえぇけげせぜてでねへべぺめれおぉこごそぞとどのほぼぽもよょろを

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RISS 인기검색어

N-nitrosoamine의 회전 장벽에 관한 이론적인 연구 = Theoretical Studies on the Rotational Barrier of N-nitrosoamine

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https://www.riss.kr/link?id=A82565911

저자

유근배
발행기관
청주대학교
학술지명
산업과학연구(Journal of Industrial science researches)
권호사항

Vol.28 No.2 [2011]
발행연도
2011
작성언어
Korean
KDC
500
자료형태
학술저널
수록면

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소장기관
- 청주대학교 중앙도서관
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다국어 초록 (Multilingual Abstract)

AM1 semi-empirical MO calculations were performed to investigate the activation free energy for the rotation of N-N in R2NNO where R=methyl, ethyl, isopropyl, piperidyl, 2,6-dimethyl piperidyl, 22,66-tetramethyl piperidyl. It was found that theoretical activation free energy, which was determined in this study, was increased in the order of 2,2,6,6-tetramethyl piperidyl ≤ 2,6-dimethyl piperidyl ＜ piperidyl＜ methyl ＜ ethyl ＜ isopropyl and thus was in accord with experimental trend. This activation free energy was predominantly determined activation enthalpy and thus was the enthalpy-controlled rotational barrier

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AM1 semi-empirical MO calculations were performed to investigate the activation free energy for the rotation of N-N in R2NNO where R=methyl, ethyl, isopropyl, piperidyl, 2,6-dimethyl piperidyl, 22,66-tetramethyl piperidyl. It was found that theoretica...

AM1 semi-empirical MO calculations were performed to investigate the activation free energy for the rotation of N-N in R2NNO where R=methyl, ethyl, isopropyl, piperidyl, 2,6-dimethyl piperidyl, 22,66-tetramethyl piperidyl. It was found that theoretical activation free energy, which was determined in this study, was increased in the order of 2,2,6,6-tetramethyl piperidyl ≤ 2,6-dimethyl piperidyl ＜ piperidyl＜ methyl ＜ ethyl ＜ isopropyl and thus was in accord with experimental trend. This activation free energy was predominantly determined activation enthalpy and thus was the enthalpy-controlled rotational barrier