Quasilinear molecule par excellence, SrCl2: Structure from high-temperature gas-phase electron diffraction and quantum-chemical calculations - Computed structures of SrCl2·argon complexes

Z. Varga, Giuseppe Lanza, Camilla Minichino, M. Hargittai

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20 Citations (Scopus)

Abstract

The molecular geometry of strontium dichloride has been determined by high-temperature electron diffraction (ED) and computational techniques. The computation at the MP2 level of theory yields a shallow bending potential with a barrier of about 0.1 kcal mol-1 at the linear configuration. The experimentally determined thermal average Sr-Cl bond length. rg, is 2.625 ± 0.010 Å and the bond angle. a, is 142.4 ± 4.0°. There is excellent agreement between the equilibrium bond lengths estimated from the experimental data. 2.607 ± 0.013 Å, and computed at different levels of theory and basis sets, 2.605 ± 0.006 Å. Based on anharmonic analyses of the symmetric and asymmetric stretching as well as the bending motions of the molecule, we estimated the thermal average structure from the computa tion for the temperature of the ED experiment. In order to emulate the effect of the matrix environment on the measured vibrational frequencies, a series of complexes with argon atoms. SrCl2·Arn (n = 1-7), with different geometrical arrangements were calculated. The complexes with six or seven argon atoms approximate the interaction best and the computed frequencies of these molecules are closer to the experimental ones than those computed for the free SrCl 2 molecule.

Original languageEnglish
Pages (from-to)8345-8357
Number of pages13
JournalChemistry - A European Journal
Volume12
Issue number32
DOIs
Publication statusPublished - Nov 6 2006

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Electron diffraction
Argon
Gases
Bond length
Molecules
Atoms
Strontium
Vibrational spectra
Temperature
Stretching
Geometry
Experiments
Hot Temperature

Keywords

  • Ab initio calculations
  • Alkaline-earth dihalides
  • Quasilinear molecules
  • Strontium
  • Structure elucidation

ASJC Scopus subject areas

  • Chemistry(all)

Cite this

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title = "Quasilinear molecule par excellence, SrCl2: Structure from high-temperature gas-phase electron diffraction and quantum-chemical calculations - Computed structures of SrCl2·argon complexes",
abstract = "The molecular geometry of strontium dichloride has been determined by high-temperature electron diffraction (ED) and computational techniques. The computation at the MP2 level of theory yields a shallow bending potential with a barrier of about 0.1 kcal mol-1 at the linear configuration. The experimentally determined thermal average Sr-Cl bond length. rg, is 2.625 ± 0.010 {\AA} and the bond angle. a, is 142.4 ± 4.0°. There is excellent agreement between the equilibrium bond lengths estimated from the experimental data. 2.607 ± 0.013 {\AA}, and computed at different levels of theory and basis sets, 2.605 ± 0.006 {\AA}. Based on anharmonic analyses of the symmetric and asymmetric stretching as well as the bending motions of the molecule, we estimated the thermal average structure from the computa tion for the temperature of the ED experiment. In order to emulate the effect of the matrix environment on the measured vibrational frequencies, a series of complexes with argon atoms. SrCl2·Arn (n = 1-7), with different geometrical arrangements were calculated. The complexes with six or seven argon atoms approximate the interaction best and the computed frequencies of these molecules are closer to the experimental ones than those computed for the free SrCl 2 molecule.",
keywords = "Ab initio calculations, Alkaline-earth dihalides, Quasilinear molecules, Strontium, Structure elucidation",
author = "Z. Varga and Giuseppe Lanza and Camilla Minichino and M. Hargittai",
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T2 - Structure from high-temperature gas-phase electron diffraction and quantum-chemical calculations - Computed structures of SrCl2·argon complexes

AU - Varga, Z.

AU - Lanza, Giuseppe

AU - Minichino, Camilla

AU - Hargittai, M.

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N2 - The molecular geometry of strontium dichloride has been determined by high-temperature electron diffraction (ED) and computational techniques. The computation at the MP2 level of theory yields a shallow bending potential with a barrier of about 0.1 kcal mol-1 at the linear configuration. The experimentally determined thermal average Sr-Cl bond length. rg, is 2.625 ± 0.010 Å and the bond angle. a, is 142.4 ± 4.0°. There is excellent agreement between the equilibrium bond lengths estimated from the experimental data. 2.607 ± 0.013 Å, and computed at different levels of theory and basis sets, 2.605 ± 0.006 Å. Based on anharmonic analyses of the symmetric and asymmetric stretching as well as the bending motions of the molecule, we estimated the thermal average structure from the computa tion for the temperature of the ED experiment. In order to emulate the effect of the matrix environment on the measured vibrational frequencies, a series of complexes with argon atoms. SrCl2·Arn (n = 1-7), with different geometrical arrangements were calculated. The complexes with six or seven argon atoms approximate the interaction best and the computed frequencies of these molecules are closer to the experimental ones than those computed for the free SrCl 2 molecule.

AB - The molecular geometry of strontium dichloride has been determined by high-temperature electron diffraction (ED) and computational techniques. The computation at the MP2 level of theory yields a shallow bending potential with a barrier of about 0.1 kcal mol-1 at the linear configuration. The experimentally determined thermal average Sr-Cl bond length. rg, is 2.625 ± 0.010 Å and the bond angle. a, is 142.4 ± 4.0°. There is excellent agreement between the equilibrium bond lengths estimated from the experimental data. 2.607 ± 0.013 Å, and computed at different levels of theory and basis sets, 2.605 ± 0.006 Å. Based on anharmonic analyses of the symmetric and asymmetric stretching as well as the bending motions of the molecule, we estimated the thermal average structure from the computa tion for the temperature of the ED experiment. In order to emulate the effect of the matrix environment on the measured vibrational frequencies, a series of complexes with argon atoms. SrCl2·Arn (n = 1-7), with different geometrical arrangements were calculated. The complexes with six or seven argon atoms approximate the interaction best and the computed frequencies of these molecules are closer to the experimental ones than those computed for the free SrCl 2 molecule.

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