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• W2012096410 abstract "The structure and thermochemistry of [18] annulene were studied by means of ab initio calculations at the 6-31G(SCF),6-31G∗(SCF) and 6-31G(RMP2-FC)//6-31G levels. At the RMP2 level, [18]annulene is 11.4 and 15.2 kcal mol−1 more stable in D6h symmetry than in its D3 and D3h forms, respectively. The calculated D6h geometry is consistent with the structure determined by X-ray crystallography. The RMP2 ab initio energy of this structure furnishes a ΔHf⊖ value in good agreement with the experimental value and enables an estimate of the resonance energy to be made. The latter relies upon the ab initio 6-31G (RMP2-FC) energies of linear polyenes, which are also reported here." @default.
• W2012096410 created "2016-06-24" @default.
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• W2012096410 date "1991-09-01" @default.
• W2012096410 modified "2023-10-16" @default.
• W2012096410 title "On the structure and thermochemistry of [18]annulene" @default.
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• W2012096410 doi "https://doi.org/10.1016/0166-1280(91)89014-r" @default.
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