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Volumn 9, Issue 20, 2007, Pages 4037-4040

DFT calculations on [6.8]cyclacenes and CpCo-capped [4.8]cyclacenes

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Indexed keywords


EID: 35048895890     PISSN: 15237060     EISSN: None     Source Type: Journal    
DOI: 10.1021/ol701763b     Document Type: Article
Times cited : (21)

References (59)
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    • In accordance with die notation [m.8]ncyclacenes, we will use the term [6]ncyclacenes for 1 instead of [n]cyclacenes which is commonly used
    • ncyclacenes for 1 instead of [n]cyclacenes which is commonly used.
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    • The cavity diameter ρ is defined as the distance between the centers of a benzene and cyclooctatetraene ring opposite each other (for uneven numbers of n) or the distance between the centers of two benzene rings opposite each other (for even numbers of n), which in the latter case is smaller than the distance between the centers of two cyclooctatetraene moieties.
    • The cavity diameter ρ is defined as the distance between the centers of a benzene and cyclooctatetraene ring opposite each other (for uneven numbers of n) or the distance between the centers of two benzene rings opposite each other (for even numbers of n), which in the latter case is smaller than the distance between the centers of two cyclooctatetraene moieties.
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    • Calculation of the energy difference between the corresponding fragments F3 and F2 gives the same result. From the two different conformers possible for F2, the one with a bending of the cyclooctatetraene units in a circlewise manner was chosen.
    • Calculation of the energy difference between the corresponding fragments F3 and F2 gives the same result. From the two different conformers possible for F2, the one with a bending of the cyclooctatetraene units in a circlewise manner was chosen.
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    • Deletion of the etheno bridges in 4n and recalculation of NICS values in the cavity center and the benzene rings (as done for 4 3, 45, and 47) essentially yielded the same result. Thus, the significantly negative values of NICS 0/0/0 seem to stem from the proximity of the benzene subunits and do not indicate a diatropic ring current around the belt
    • 7) essentially yielded the same result. Thus, the significantly negative values of NICS 0/0/0 seem to stem from the proximity of the benzene subunits and do not indicate a diatropic ring current around the belt.
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* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.