Theoretical study on the structures, stabilities and electronic properties of S2O52- isomers in the gas and solution phases

Mostafa Abedi, Morteza Vahedpour, Solaleh Farnia, Hossein Farrokhpour

Research output: Contribution to journalJournal articleResearchpeer-review

Abstract

Different theoretical levels of theory including B3LYP/6-311+G(3df,3pd), MP2/6-311+G(3df,3pd), QCISD/6-311+G(d,p), CBS-QB3 and CCSD(T)/6-311+(d,p)//B3LYP/6-311+G(3df,3pd) have been employed to determine the structures, relative stabilities, electronic properties and thermochemistry of the selected S2O52isomers in the gas phase and aqueous solution. Atoms in molecules (AIM) method and natural bonding orbital (NBO) were used to characterize the origin of atomic bonds. The NBO and AIM calculations showed that the strength of S-O and S-S bonds in the (O3SSO2)2-, (O2SOSO2)2- and (OSOSO3)2- isomer are relatively weak and go toward dissociation to form , SO3-SO2-, SO- and SO4- radical anions. For more confirmation, the dissociation equilibrium constant (K diss) of each isomer were calculated at 298K and showed that by increasing the dielectric constant of the solvent, the stability of the S2O2/5- isomer increases. Based on these result, the isomers are considerably unstable and dissociate in the gas phase compared with solution.
Original languageEnglish
JournalMolecular Physics
Volume111
Issue number4
Pages (from-to)581-588
Number of pages8
ISSN0026-8976
DOIs
Publication statusPublished - 2013
Externally publishedYes

Keywords

  • AIM
  • B3LYP
  • CCSD(T)
  • CPCM
  • NBO
  • QCISD(T)
  • Relative stability
  • S2O52- isomers

Cite this

Abedi, Mostafa ; Vahedpour, Morteza ; Farnia, Solaleh ; Farrokhpour, Hossein. / Theoretical study on the structures, stabilities and electronic properties of S2O52- isomers in the gas and solution phases. In: Molecular Physics. 2013 ; Vol. 111, No. 4. pp. 581-588.
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title = "Theoretical study on the structures, stabilities and electronic properties of S2O52- isomers in the gas and solution phases",
abstract = "Different theoretical levels of theory including B3LYP/6-311+G(3df,3pd), MP2/6-311+G(3df,3pd), QCISD/6-311+G(d,p), CBS-QB3 and CCSD(T)/6-311+(d,p)//B3LYP/6-311+G(3df,3pd) have been employed to determine the structures, relative stabilities, electronic properties and thermochemistry of the selected S2O52- isomers in the gas phase and aqueous solution. Atoms in molecules (AIM) method and natural bonding orbital (NBO) were used to characterize the origin of atomic bonds. The NBO and AIM calculations showed that the strength of S-O and S-S bonds in the (O3SSO2)2-, (O2SOSO2)2- and (OSOSO3)2- isomer are relatively weak and go toward dissociation to form , SO3-SO2-, SO- and SO4- radical anions. For more confirmation, the dissociation equilibrium constant (K diss) of each isomer were calculated at 298K and showed that by increasing the dielectric constant of the solvent, the stability of the S2O2/5- isomer increases. Based on these result, the isomers are considerably unstable and dissociate in the gas phase compared with solution.",
keywords = "AIM, B3LYP, CCSD(T), CPCM, NBO, QCISD(T), Relative stability, S2O52- isomers",
author = "Mostafa Abedi and Morteza Vahedpour and Solaleh Farnia and Hossein Farrokhpour",
year = "2013",
doi = "10.1080/00268976.2012.737938",
language = "English",
volume = "111",
pages = "581--588",
journal = "Molecular Physics",
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Theoretical study on the structures, stabilities and electronic properties of S2O52- isomers in the gas and solution phases. / Abedi, Mostafa; Vahedpour, Morteza; Farnia, Solaleh; Farrokhpour, Hossein.

In: Molecular Physics, Vol. 111, No. 4, 2013, p. 581-588.

Research output: Contribution to journalJournal articleResearchpeer-review

TY - JOUR

T1 - Theoretical study on the structures, stabilities and electronic properties of S2O52- isomers in the gas and solution phases

AU - Abedi, Mostafa

AU - Vahedpour, Morteza

AU - Farnia, Solaleh

AU - Farrokhpour, Hossein

PY - 2013

Y1 - 2013

N2 - Different theoretical levels of theory including B3LYP/6-311+G(3df,3pd), MP2/6-311+G(3df,3pd), QCISD/6-311+G(d,p), CBS-QB3 and CCSD(T)/6-311+(d,p)//B3LYP/6-311+G(3df,3pd) have been employed to determine the structures, relative stabilities, electronic properties and thermochemistry of the selected S2O52- isomers in the gas phase and aqueous solution. Atoms in molecules (AIM) method and natural bonding orbital (NBO) were used to characterize the origin of atomic bonds. The NBO and AIM calculations showed that the strength of S-O and S-S bonds in the (O3SSO2)2-, (O2SOSO2)2- and (OSOSO3)2- isomer are relatively weak and go toward dissociation to form , SO3-SO2-, SO- and SO4- radical anions. For more confirmation, the dissociation equilibrium constant (K diss) of each isomer were calculated at 298K and showed that by increasing the dielectric constant of the solvent, the stability of the S2O2/5- isomer increases. Based on these result, the isomers are considerably unstable and dissociate in the gas phase compared with solution.

AB - Different theoretical levels of theory including B3LYP/6-311+G(3df,3pd), MP2/6-311+G(3df,3pd), QCISD/6-311+G(d,p), CBS-QB3 and CCSD(T)/6-311+(d,p)//B3LYP/6-311+G(3df,3pd) have been employed to determine the structures, relative stabilities, electronic properties and thermochemistry of the selected S2O52- isomers in the gas phase and aqueous solution. Atoms in molecules (AIM) method and natural bonding orbital (NBO) were used to characterize the origin of atomic bonds. The NBO and AIM calculations showed that the strength of S-O and S-S bonds in the (O3SSO2)2-, (O2SOSO2)2- and (OSOSO3)2- isomer are relatively weak and go toward dissociation to form , SO3-SO2-, SO- and SO4- radical anions. For more confirmation, the dissociation equilibrium constant (K diss) of each isomer were calculated at 298K and showed that by increasing the dielectric constant of the solvent, the stability of the S2O2/5- isomer increases. Based on these result, the isomers are considerably unstable and dissociate in the gas phase compared with solution.

KW - AIM

KW - B3LYP

KW - CCSD(T)

KW - CPCM

KW - NBO

KW - QCISD(T)

KW - Relative stability

KW - S2O52- isomers

U2 - 10.1080/00268976.2012.737938

DO - 10.1080/00268976.2012.737938

M3 - Journal article

VL - 111

SP - 581

EP - 588

JO - Molecular Physics

JF - Molecular Physics

SN - 0026-8976

IS - 4

ER -