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Volumn 40, Issue 2, 2007, Pages 113-119

Theoretical analysis of the rotational barrier of ethane

Author keywords

[No Author keywords available]

Indexed keywords

ETHANE;

EID: 33947379737     PISSN: 00014842     EISSN: None     Source Type: Journal    
DOI: 10.1021/ar068073w     Document Type: Article
Times cited : (172)

References (40)
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    • NBO1 for ethane is performed by totally deleting 18 off-diagonal elements between one C-H bond orbital in one methyl group and 1 C-H antibond orbital in the other methyl group. NBO2 for ethane is done by deleting six C-H antibond orbitals. For propene, NBO1 refers to the deletion of three elements between the π bond and three C-H antibonds in the methyl group plus three elements between the π antibond and three C-H bond orbitals, whereas NBO2 refers to the deletion of the π antibond and three C-H antibonds in the methyl group.
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    • The concept of protobranching and its many paradigm shifting implications for energy evaluations
    • To be published
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* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.