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

Research output: Contribution to journal › Article › peer-review

12 Scopus citations

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.

Original language	English
Pages (from-to)	49-59
Number of pages	11
Journal	Journal of Molecular Structure: THEOCHEM
Volume	110
Issue number	1-2
DOIs	https://doi.org/10.1016/0166-1280(84)80114-1
State	Published - 1984
Externally published	Yes

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title = "Structures and stabilities of ion/dipole complexes",

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.",

author = "Gernot Frenking and Wolfram Koch",

year = "1984",

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AU - Frenking, Gernot

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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M3 - 文章

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JO - Journal of Molecular Structure: THEOCHEM

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Structures and stabilities of ion/dipole complexes

Abstract

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