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• W2044776873 startingPage "5343" @default.
• W2044776873 abstract "To elucidate the nature of a pseudo-Jahn−Teller (JT) distortion from planarity, ab initio MCSCF calculations with 6-31G(d) basis sets are carried out on the ground state of the titled molecules. Cycloheptatriene undergoes the pseudo-JT distortion from a planar C2v to a boat Cs conformation. In heptalene, the pseudo-JT distortion takes place in two stages, the initial step being from a symmetric planar D2h to a skew planar C2h structure and the subsequent step from the skew C2h to a twisted C2 one. In heptafulvalene, the symmetric planar D2h structure exhibits a third-order saddle point and, hence, the pseudo-JT distortions take place from the D2h to D2, C2v , and C2h ones through the respective out-of-plane nuclear deformations. Besides, the twisted D2 structure exhibits a second-order saddle point with respect to the syn- and anti-folding motions of the seven-membered rings and the structural changes take place from the D2 to the C2v and C2h structures. A comparison of the total energy reveals that the ground state of heptafulvalene takes the anti-folded C2h conformation. These structural characteristics are in good agreement with the available experimental facts. Energy component analyses reveal that in these molecules the pseudo-JT distortion from planarity should lead markedly to a lowering of the electron−nuclear attraction energy and concomitantly to raising of both the interelectronic and the internuclear repulsion energy. These energetic behaviors are accounted for in terms of the electrostatic interactions and the proximity between the nuclei and electron clouds involved in the CC and CH bonds, owing to the folding of the carbon skeleton." @default.
• W2044776873 created "2016-06-24" @default.
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• W2044776873 date "2000-05-13" @default.
• W2044776873 modified "2023-09-26" @default.
• W2044776873 title "Ab Initio MCSCF Study on the Pseudo-Jahn−Teller Distortion from Planarity in Cycloheptatriene, Heptalene, and Heptafulvalene" @default.
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• W2044776873 doi "https://doi.org/10.1021/jp000039q" @default.
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