Structures and stabilities of ion/dipole complexes

Gernot Frenking; Wolfram Koch

doi:10.1016/0166-1280(84)80114-1

Structures and stabilities of ion/dipole complexes

Gernot Frenking, Wolfram Koch

Technical University of Berlin

科研成果: 期刊稿件 › 文章 › 同行评审

12 引用（Scopus）

摘要

The stabilities towards dissociation, geometries and electronic structures of ion/dipole complexes can be related to the donor/acceptor properties of the ion and dipole, respectively. This is demonstrated for the three radical cations CH₂XH^+. (X = F, OH, NH₂) by means of ab initio investigations. MNDO and UMNDO calculations show qualitative the same results but differ considerably in detail. The relative stability of the ion/dipole complexes compared to the 'normal' structures CH₃X^+. does not reflect the strength of the bonding between ion and dipole.

源语言	英语
页（从-至）	49-59
页数	11
期刊	Journal of Molecular Structure: THEOCHEM
卷	110
期	1-2
DOI	https://doi.org/10.1016/0166-1280(84)80114-1
出版状态	已出版 - 1984
已对外发布	是

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abstract = "The stabilities towards dissociation, geometries and electronic structures of ion/dipole complexes can be related to the donor/acceptor properties of the ion and dipole, respectively. This is demonstrated for the three radical cations CH2XH+. (X = F, OH, NH2) by means of ab initio investigations. MNDO and UMNDO calculations show qualitative the same results but differ considerably in detail. The relative stability of the ion/dipole complexes compared to the 'normal' structures CH3X+. does not reflect the strength of the bonding between ion and dipole.",

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AU - Koch, Wolfram

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N2 - The stabilities towards dissociation, geometries and electronic structures of ion/dipole complexes can be related to the donor/acceptor properties of the ion and dipole, respectively. This is demonstrated for the three radical cations CH2XH+. (X = F, OH, NH2) by means of ab initio investigations. MNDO and UMNDO calculations show qualitative the same results but differ considerably in detail. The relative stability of the ion/dipole complexes compared to the 'normal' structures CH3X+. does not reflect the strength of the bonding between ion and dipole.

AB - The stabilities towards dissociation, geometries and electronic structures of ion/dipole complexes can be related to the donor/acceptor properties of the ion and dipole, respectively. This is demonstrated for the three radical cations CH2XH+. (X = F, OH, NH2) by means of ab initio investigations. MNDO and UMNDO calculations show qualitative the same results but differ considerably in detail. The relative stability of the ion/dipole complexes compared to the 'normal' structures CH3X+. does not reflect the strength of the bonding between ion and dipole.

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Structures and stabilities of ion/dipole complexes

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