The molecular structure of isothiazole from electron diffraction and ab initio calculations

György Schultz, I. Hargittai, Paul Friedman

Research output: Contribution to journalArticle

12 Citations (Scopus)

Abstract

The molecular structure of isothiazole (SNCHCHCH) has been determined by gas electron diffraction and by ab initio calculations. The molecule was assumed to be planar on the basis of the small inertial defect obtained by earlier microwave studies. The following bond lengths (rg) and bond angles were obtained: SN 1.642±0.005, SC 1.702±0.005, NC 1.319±0.003, CC 1.436±0.003, CC 1.388±0.003, (CH)mean 1.102±0.003 Å, CSN 96.1±0.2, SNC 112.2±0.3, NCC 111.8±0.4, CCC 113.8±0.4, CCS 106.2±0.3°. The principal moments of inertia calculated from the present electron diffraction geometry are in excellent agreement with those from the microwave studies. The Gaussian 82 program with a 3-21G* basis set (with six d orbitals on sulfur) was used to derive the geometry from ab initio calculations. These calculations facilitated model selection in the electron diffraction analysis. There is a good overall agreement between experimental and computed structures.

Original languageEnglish
Pages (from-to)61-69
Number of pages9
JournalJournal of Molecular Structure
Volume176
Issue numberC
DOIs
Publication statusPublished - 1988

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Molecular Structure
Electron diffraction
Molecular structure
molecular structure
electron diffraction
Electrons
Microwaves
microwaves
Geometry
Bond length
moments of inertia
geometry
Sulfur
sulfur
Gases
methylidyne
orbitals
Defects
Molecules
defects

ASJC Scopus subject areas

  • Structural Biology
  • Organic Chemistry
  • Physical and Theoretical Chemistry
  • Spectroscopy
  • Materials Science (miscellaneous)
  • Atomic and Molecular Physics, and Optics

Cite this

The molecular structure of isothiazole from electron diffraction and ab initio calculations. / Schultz, György; Hargittai, I.; Friedman, Paul.

In: Journal of Molecular Structure, Vol. 176, No. C, 1988, p. 61-69.

Research output: Contribution to journalArticle

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abstract = "The molecular structure of isothiazole (SNCHCHCH) has been determined by gas electron diffraction and by ab initio calculations. The molecule was assumed to be planar on the basis of the small inertial defect obtained by earlier microwave studies. The following bond lengths (rg) and bond angles were obtained: SN 1.642±0.005, SC 1.702±0.005, NC 1.319±0.003, CC 1.436±0.003, CC 1.388±0.003, (CH)mean 1.102±0.003 {\AA}, CSN 96.1±0.2, SNC 112.2±0.3, NCC 111.8±0.4, CCC 113.8±0.4, CCS 106.2±0.3°. The principal moments of inertia calculated from the present electron diffraction geometry are in excellent agreement with those from the microwave studies. The Gaussian 82 program with a 3-21G* basis set (with six d orbitals on sulfur) was used to derive the geometry from ab initio calculations. These calculations facilitated model selection in the electron diffraction analysis. There is a good overall agreement between experimental and computed structures.",
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N2 - The molecular structure of isothiazole (SNCHCHCH) has been determined by gas electron diffraction and by ab initio calculations. The molecule was assumed to be planar on the basis of the small inertial defect obtained by earlier microwave studies. The following bond lengths (rg) and bond angles were obtained: SN 1.642±0.005, SC 1.702±0.005, NC 1.319±0.003, CC 1.436±0.003, CC 1.388±0.003, (CH)mean 1.102±0.003 Å, CSN 96.1±0.2, SNC 112.2±0.3, NCC 111.8±0.4, CCC 113.8±0.4, CCS 106.2±0.3°. The principal moments of inertia calculated from the present electron diffraction geometry are in excellent agreement with those from the microwave studies. The Gaussian 82 program with a 3-21G* basis set (with six d orbitals on sulfur) was used to derive the geometry from ab initio calculations. These calculations facilitated model selection in the electron diffraction analysis. There is a good overall agreement between experimental and computed structures.

AB - The molecular structure of isothiazole (SNCHCHCH) has been determined by gas electron diffraction and by ab initio calculations. The molecule was assumed to be planar on the basis of the small inertial defect obtained by earlier microwave studies. The following bond lengths (rg) and bond angles were obtained: SN 1.642±0.005, SC 1.702±0.005, NC 1.319±0.003, CC 1.436±0.003, CC 1.388±0.003, (CH)mean 1.102±0.003 Å, CSN 96.1±0.2, SNC 112.2±0.3, NCC 111.8±0.4, CCC 113.8±0.4, CCS 106.2±0.3°. The principal moments of inertia calculated from the present electron diffraction geometry are in excellent agreement with those from the microwave studies. The Gaussian 82 program with a 3-21G* basis set (with six d orbitals on sulfur) was used to derive the geometry from ab initio calculations. These calculations facilitated model selection in the electron diffraction analysis. There is a good overall agreement between experimental and computed structures.

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