Vapor phase tin diiodide

Its structure and thermodynamics, a computational study

Research output: Contribution to journalArticle

8 Citations (Scopus)

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 languageEnglish
Pages (from-to)641-648
Number of pages8
JournalStructural Chemistry
Volume18
Issue number5
DOIs
Publication statusPublished - Oct 2007

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Tin
Computational methods
Thermodynamics
tin
Vapors
vapor phases
thermodynamics
Dimerization
Molecular Structure
Dimers
Molecular structure
dimerization
Molecules
Geometry
energy
molecular structure
dimers
symmetry
geometry
molecules

Keywords

  • Dimers
  • Group 14 dihalides
  • Molecular structure
  • Monomers
  • Thermodynamic properties
  • Tin diiodide

ASJC Scopus subject areas

  • Chemistry(all)
  • Structural Biology

Cite this

Vapor phase tin diiodide : Its structure and thermodynamics, a computational study. / Neizer, Zita; Varga, Z.; Jancsó, G.; Hargittai, M.

In: Structural Chemistry, Vol. 18, No. 5, 10.2007, p. 641-648.

Research output: Contribution to journalArticle

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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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