Vapor phase tin diiodide: Its structure and thermodynamics, a computational study

Zita Neizer; Zoltán Varga; Gábor Jancsó; Magdolna Hargittai

doi:10.1007/s11224-007-9188-4

Vapor phase tin diiodide: Its structure and thermodynamics, a computational study

Zita Neizer, Zoltán Varga, Gábor Jancsó, Magdolna Hargittai

Chemistry (Twin Cities)

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

8 Scopus citations

Abstract

The molecular structure and vibrational characteristics of monomeric and dimeric tin diiodide, SnI₂ and Sn₂I₄, were determined by high-level computational methods. For the dimer molecule two low-energy geometries were found, one with C _s and the other with C _2v symmetry, the former with somewhat lower energy; their relative energy is strongly dependent on the computational method. Thermodynamic functions for both species and their dimerization reaction were calculated based on the computed structures.

Original language	English (US)
Pages (from-to)	641-648
Number of pages	8
Journal	Structural Chemistry
Volume	18
Issue number	5
DOIs	https://doi.org/10.1007/s11224-007-9188-4
State	Published - Oct 2007

Bibliographical note

Funding Information:
Acknowledgment We thank the Hungarian Scientific Research Fund for support (OTKA K 60365) and the National Information Infrastructure Development Program of Hungary for additional computer time.

Keywords

Dimers
Group 14 dihalides
Molecular structure
Monomers
Thermodynamic properties
Tin diiodide

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abstract = "The molecular structure and vibrational characteristics of monomeric and dimeric tin diiodide, SnI2 and Sn2I4, were determined by high-level computational methods. For the dimer molecule two low-energy geometries were found, one with C s and the other with C 2v symmetry, the former with somewhat lower energy; their relative energy is strongly dependent on the computational method. Thermodynamic functions for both species and their dimerization reaction were calculated based on the computed structures.",

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AU - Neizer, Zita

AU - Varga, Zoltán

AU - Jancsó, Gábor

AU - Hargittai, Magdolna

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N2 - The molecular structure and vibrational characteristics of monomeric and dimeric tin diiodide, SnI2 and Sn2I4, were determined by high-level computational methods. For the dimer molecule two low-energy geometries were found, one with C s and the other with C 2v symmetry, the former with somewhat lower energy; their relative energy is strongly dependent on the computational method. Thermodynamic functions for both species and their dimerization reaction were calculated based on the computed structures.

AB - The molecular structure and vibrational characteristics of monomeric and dimeric tin diiodide, SnI2 and Sn2I4, were determined by high-level computational methods. For the dimer molecule two low-energy geometries were found, one with C s and the other with C 2v symmetry, the former with somewhat lower energy; their relative energy is strongly dependent on the computational method. Thermodynamic functions for both species and their dimerization reaction were calculated based on the computed structures.

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KW - Group 14 dihalides

KW - Molecular structure

KW - Monomers

KW - Thermodynamic properties

KW - Tin diiodide

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Vapor phase tin diiodide: Its structure and thermodynamics, a computational study

Abstract

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