Bonding in germatranyl cation and germatranes

Igor S Ignatyev; Tom Sundius; Dmitriy V Vrazhnov; Tatiana A Kochina; Mikhail G Voronkov

doi:10.1016/j.jorganchem.2007.09.028

Bonding in germatranyl cation and germatranes

Igor S Ignatyev, Tom Sundius, Dmitriy V Vrazhnov, Tatiana A Kochina, Mikhail G Voronkov

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

Abstract

"Equilibrium structures of silatranyl and germatranyl cations as well as corresponding fluoroatranes are obtained at the B3LYP/cc-pVDZ level of theory. Changes in the bonding on going from germatranyl cation to a neutral molecule are analyzed by using the NBO method. In contrast to three-coordinate planar germylium cations, germatranyl cation does not possess a vacant orbital which is involved in the formation of the transannular bond. However, in germatrane upon formation of an ""external'' bond with a fluorine anion the inversion of this orbital occurs to accept halogen electron pairs. The presence of the GeF bond drastically changes the scheme of bonding in the GeO3N moiety compared to that of cation through the formation of interactions of a fluorine atom with equatorial oxygens. (C) 2007 Elsevier B.V. All rights reserved."

Original language	English
Journal	Journal of Organometallic Chemistry
Volume	692
Pages (from-to)	5697-5700
Number of pages	4
ISSN	0022-328X
DOIs	https://doi.org/10.1016/j.jorganchem.2007.09.028
Publication status	Published - 2007
MoE publication type	A1 Journal article-refereed

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10.1016/j.jorganchem.2007.09.028

Cite this

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title = "Bonding in germatranyl cation and germatranes",

abstract = "{"}Equilibrium structures of silatranyl and germatranyl cations as well as corresponding fluoroatranes are obtained at the B3LYP/cc-pVDZ level of theory. Changes in the bonding on going from germatranyl cation to a neutral molecule are analyzed by using the NBO method. In contrast to three-coordinate planar germylium cations, germatranyl cation does not possess a vacant orbital which is involved in the formation of the transannular bond. However, in germatrane upon formation of an {"}{"}external'' bond with a fluorine anion the inversion of this orbital occurs to accept halogen electron pairs. The presence of the GeF bond drastically changes the scheme of bonding in the GeO3N moiety compared to that of cation through the formation of interactions of a fluorine atom with equatorial oxygens. (C) 2007 Elsevier B.V. All rights reserved.{"}",

author = "Ignatyev, {Igor S} and Tom Sundius and Vrazhnov, {Dmitriy V} and Kochina, {Tatiana A} and Voronkov, {Mikhail G}",

year = "2007",

doi = "10.1016/j.jorganchem.2007.09.028",

language = "English",

volume = "692",

pages = "5697--5700",

journal = "Journal of Organometallic Chemistry",

issn = "0022-328X",

publisher = "Elsevier B.V.",

}

TY - JOUR

T1 - Bonding in germatranyl cation and germatranes

AU - Ignatyev, Igor S

AU - Sundius, Tom

AU - Vrazhnov, Dmitriy V

AU - Kochina, Tatiana A

AU - Voronkov, Mikhail G

PY - 2007

Y1 - 2007

N2 - "Equilibrium structures of silatranyl and germatranyl cations as well as corresponding fluoroatranes are obtained at the B3LYP/cc-pVDZ level of theory. Changes in the bonding on going from germatranyl cation to a neutral molecule are analyzed by using the NBO method. In contrast to three-coordinate planar germylium cations, germatranyl cation does not possess a vacant orbital which is involved in the formation of the transannular bond. However, in germatrane upon formation of an ""external'' bond with a fluorine anion the inversion of this orbital occurs to accept halogen electron pairs. The presence of the GeF bond drastically changes the scheme of bonding in the GeO3N moiety compared to that of cation through the formation of interactions of a fluorine atom with equatorial oxygens. (C) 2007 Elsevier B.V. All rights reserved."

AB - "Equilibrium structures of silatranyl and germatranyl cations as well as corresponding fluoroatranes are obtained at the B3LYP/cc-pVDZ level of theory. Changes in the bonding on going from germatranyl cation to a neutral molecule are analyzed by using the NBO method. In contrast to three-coordinate planar germylium cations, germatranyl cation does not possess a vacant orbital which is involved in the formation of the transannular bond. However, in germatrane upon formation of an ""external'' bond with a fluorine anion the inversion of this orbital occurs to accept halogen electron pairs. The presence of the GeF bond drastically changes the scheme of bonding in the GeO3N moiety compared to that of cation through the formation of interactions of a fluorine atom with equatorial oxygens. (C) 2007 Elsevier B.V. All rights reserved."

U2 - 10.1016/j.jorganchem.2007.09.028

DO - 10.1016/j.jorganchem.2007.09.028

M3 - Article

SN - 0022-328X

VL - 692

SP - 5697

EP - 5700

JO - Journal of Organometallic Chemistry

JF - Journal of Organometallic Chemistry

ER -