Related Products of 288-16-4, In homogeneous catalysis, the catalyst is in the same phase as the reactant. The number of collisions between reactants and catalyst is at a maximum.In a patent, Related Products of 288-16-4, name is Isothiazole, introducing its new discovery.
THE MOLECULAR STRUCTURE OF ISOTHIAZOLE FROM ELECTRON DIFFRACTION AND AB INITIO CALCULATIONS
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: S-N 1.642+/-0.005, S-C 1.702+/-0.005, N=C 1.319+/-0.003, C-C 1.436+/-0.003, C=C 1.388+/-0.003, (C-H)mean 1.102+/-0.003 Angstroem, C-S-N 96.1+/-0.2, S-N=C 112.2+/-0.3, N=C-C 111.8+/-0.4, C-C=C 113.8+/-0.4, C=C-S 106.2+/-0.3 deg.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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Reference£º
Isothiazole – Wikipedia,
Isothiazole – ScienceDirect.com