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Volumn 964, Issue 1-3, 2011, Pages 40-48

Angle strain and conjugation in conformations of heptafulvenes

Author keywords

Ab initio calculation; Conformational analysis; Conjugation; Fulvene; Strained molecule

Indexed keywords


EID: 79953223578     PISSN: 2210271X     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.comptc.2010.11.035     Document Type: Article
Times cited : (5)

References (21)
  • 17
    • 85031206445 scopus 로고    scopus 로고
    • According to the presentation of structure 4 in Scheme 1, the orientations of both methyl groups in 4 have been constrained during geometric optimizations, so that one methyl hydrogen atom is placed in cisoid position to the semicyclic bond (compare ref. [2])
    • According to the presentation of structure 4 in Scheme 1, the orientations of both methyl groups in 4 have been constrained during geometric optimizations, so that one methyl hydrogen atom is placed in cisoid position to the semicyclic bond (compare ref. [2]).
  • 18
    • 85031209575 scopus 로고    scopus 로고
    • First, 5 was geometrically optimized without any geometric constraint. Then the Cartesian coordinates of all the atoms of ring A have been frozen and the geometry was reoptimized with dihedral angles d1 and d2 of ring B constrained to different values, so that anti-conformations result. Syn-conformations, in which both rings bend to the same side of the double bond, are not analyzed herein
    • First, 5 was geometrically optimized without any geometric constraint. Then the Cartesian coordinates of all the atoms of ring A have been frozen and the geometry was reoptimized with dihedral angles d1 and d2 of ring B constrained to different values, so that anti-conformations result. Syn-conformations, in which both rings bend to the same side of the double bond, are not analyzed herein.
  • 20
    • 85031206459 scopus 로고    scopus 로고
    • Additionally the orientations of one CH-bond in each of the methyl groups in 6, 8, and 9 have been constrained during the geometric optimizations in order to minimize the effect of steric repulsions between hydrogen atoms, attached to the positions 1 and 3 of the CCC bond angle af. In each molecule the dihedral angles of one CH-bond was constrained to be co-planar with the respective double bond, as shown by the orientation of these methyl groups in Scheme 3
    • Additionally the orientations of one CH-bond in each of the methyl groups in 6, 8, and 9 have been constrained during the geometric optimizations in order to minimize the effect of steric repulsions between hydrogen atoms, attached to the positions 1 and 3 of the CCC bond angle af. In each molecule the dihedral angles of one CH-bond was constrained to be co-planar with the respective double bond, as shown by the orientation of these methyl groups in Scheme 3.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.