The molecular geometry of methyl-2-nitrotolyl sulfide determined from joint analysis of the gas electron diffraction data and the results of quantum-mechanical calculations

O. V. Dorofeeva, I. F. Shishkov, I. Hargittai, L. V. Vilkov

Research output: Contribution to journalArticle

Abstract

The data of gas electron diffraction for methyl-2-nitrotolyl sulfide are interpreted based on the results of quantum-mechanical calculations using the B3LYP/cc-pVTZ density functional. The best agreement is obtained for six stable conformations formed by rotation around the C-C and C-S bonds. The obtained molecular geometry parameters are compared to those of 2-nitrotoluene.

Original languageEnglish
Pages (from-to)1701-1703
Number of pages3
JournalRussian Journal of Physical Chemistry A
Volume79
Issue number10
Publication statusPublished - Oct 2005

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Sulfides
Electron diffraction
Conformations
sulfides
electron diffraction
Geometry
geometry
gases
2-nitrotoluene

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry

Cite this

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abstract = "The data of gas electron diffraction for methyl-2-nitrotolyl sulfide are interpreted based on the results of quantum-mechanical calculations using the B3LYP/cc-pVTZ density functional. The best agreement is obtained for six stable conformations formed by rotation around the C-C and C-S bonds. The obtained molecular geometry parameters are compared to those of 2-nitrotoluene.",
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AU - Dorofeeva, O. V.

AU - Shishkov, I. F.

AU - Hargittai, I.

AU - Vilkov, L. V.

PY - 2005/10

Y1 - 2005/10

N2 - The data of gas electron diffraction for methyl-2-nitrotolyl sulfide are interpreted based on the results of quantum-mechanical calculations using the B3LYP/cc-pVTZ density functional. The best agreement is obtained for six stable conformations formed by rotation around the C-C and C-S bonds. The obtained molecular geometry parameters are compared to those of 2-nitrotoluene.

AB - The data of gas electron diffraction for methyl-2-nitrotolyl sulfide are interpreted based on the results of quantum-mechanical calculations using the B3LYP/cc-pVTZ density functional. The best agreement is obtained for six stable conformations formed by rotation around the C-C and C-S bonds. The obtained molecular geometry parameters are compared to those of 2-nitrotoluene.

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