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• W1993844995 abstract "The geometrical and electronic structures of large cyclic polyenes, annulenes, with 18, 30, 42, 54, and 66 CH units, which belong to a subgroup of aromatic (4n + 2)π electron systems and can exhibit a delocalized D6h geometry, are studied using the MNDOC (C for correlation) method coupled with a conventional perturbation treatment. The optimized D6h structures have nearly equal C−C bond lengths of approximately 1.4 Å, in contrast to the D3h ones which exhibit strong bond-length alternation. It is well-known that the Hartree−Fock-based self-consistent-field (SCF) methods generally prefer bond-alternation structures to bond-equalization ones. However, second-order energy (always minus) is larger in the D6h structures, due to the small HOMO−LUMO gap in the D6h structures with nearly equal C−C bond lengths. It is clarified that these two effects strongly compete in the structure of [18]- and [30]annulenes; in [18]annulene the D6h structure is 6.4 kcal/mol more favorable, but in [30]annulene the D6h structure is less stable by 4.6 kcal/mol. Moreover, in [42]-, [54]-, and [66]annulenes, the D3h structures are clearly more stable than the corresponding D6h ones." @default.
• W1993844995 created "2016-06-24" @default.
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• W1993844995 date "1996-01-01" @default.
• W1993844995 modified "2023-10-11" @default.
• W1993844995 title "Electron Correlation Effects and Possible <i>D</i>_6<i>h</i> Structures in Large Cyclic Polyenes" @default.
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• W1993844995 doi "https://doi.org/10.1021/jp953420x" @default.
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