Molecular structure and thermochemistry of tin dibromide monomers and dimers. A computational and electron diffraction study

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Abstract

The molecular structure of tin dibromide was investigated by high-level computational methods and gas-phase electron diffraction. The structural and vibrational characteristics of both SnBr2 and Sn2Br 4 were determined by computations. To reach an agreement between computed and experimental bond lengths for SnBr2, very large bases and correlated methods are needed. For the dimer Sn2Br4, two low-energy geometries were found, one with Cs and the other with C2v symmetry, the former with somewhat lower energy. Thermodynamic functions for gaseous SnBr2 and Sn2Br4 and their dimerization reaction have been calculated on the basis of the computed structures.

Original languageEnglish
Pages (from-to)6778-6783
Number of pages6
JournalJournal of Physical Chemistry A
Volume108
Issue number32
DOIs
Publication statusPublished - Aug 12 2004

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Thermochemistry
dibromides
Dimerization
Tin
thermochemistry
Bond length
Computational methods
Electron diffraction
Dimers
Molecular structure
tin
molecular structure
electron diffraction
monomers
Monomers
Gases
dimers
Thermodynamics
Geometry
dimerization

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry

Cite this

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title = "Molecular structure and thermochemistry of tin dibromide monomers and dimers. A computational and electron diffraction study",
abstract = "The molecular structure of tin dibromide was investigated by high-level computational methods and gas-phase electron diffraction. The structural and vibrational characteristics of both SnBr2 and Sn2Br 4 were determined by computations. To reach an agreement between computed and experimental bond lengths for SnBr2, very large bases and correlated methods are needed. For the dimer Sn2Br4, two low-energy geometries were found, one with Cs and the other with C2v symmetry, the former with somewhat lower energy. Thermodynamic functions for gaseous SnBr2 and Sn2Br4 and their dimerization reaction have been calculated on the basis of the computed structures.",
author = "M. Kolonits and Bal{\'a}zs R{\'e}ffy and G. Jancs{\'o} and M. Hargittai",
year = "2004",
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T1 - Molecular structure and thermochemistry of tin dibromide monomers and dimers. A computational and electron diffraction study

AU - Kolonits, M.

AU - Réffy, Balázs

AU - Jancsó, G.

AU - Hargittai, M.

PY - 2004/8/12

Y1 - 2004/8/12

N2 - The molecular structure of tin dibromide was investigated by high-level computational methods and gas-phase electron diffraction. The structural and vibrational characteristics of both SnBr2 and Sn2Br 4 were determined by computations. To reach an agreement between computed and experimental bond lengths for SnBr2, very large bases and correlated methods are needed. For the dimer Sn2Br4, two low-energy geometries were found, one with Cs and the other with C2v symmetry, the former with somewhat lower energy. Thermodynamic functions for gaseous SnBr2 and Sn2Br4 and their dimerization reaction have been calculated on the basis of the computed structures.

AB - The molecular structure of tin dibromide was investigated by high-level computational methods and gas-phase electron diffraction. The structural and vibrational characteristics of both SnBr2 and Sn2Br 4 were determined by computations. To reach an agreement between computed and experimental bond lengths for SnBr2, very large bases and correlated methods are needed. For the dimer Sn2Br4, two low-energy geometries were found, one with Cs and the other with C2v symmetry, the former with somewhat lower energy. Thermodynamic functions for gaseous SnBr2 and Sn2Br4 and their dimerization reaction have been calculated on the basis of the computed structures.

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U2 - 10.1021/jp048667l

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JO - Journal of Physical Chemistry A

JF - Journal of Physical Chemistry A

SN - 1089-5639

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