Halogeno-substituted cyclobutadienes. Molecular orbital and vibrational frequency calculations

Molecular orbital calculations of the acid-catalysed hydrogen exchange in substituted thiophenes.

Continuing the early w o rk of M e l a n d e r , O l s s o n and coworkers1 who studied the heterogeneous acid catalysed hydrogen exchange in thiophene, determina tions of the dedeuteration 2 and detritiation 3 rates of a number of substituted thiophenes in homogeneous con ditions were recently carried out. The relative rates are strongly dependent on the substitution in the thio phene ring....

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Molecular Orbital Calculations of Cu-Halides

An ab initio HF MO theory is applied to CuX, CuX2 (X = F and Cl) and (CuCl)3. Although the detailed sequence of energy levels depends upon the basis set used, high-lying orbital energy levels have largely halogen p-like character, whereas low-lying orbital energy levels have largely Cu 3 d-like character. This is in agreement with the chemical intuition of a highly ionic character of these comp...

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A B Initio and Indo Molecular Orbital Calculations of the Geometries and Electronic Structures of Substituted Sulfines

Molecular orbital calculations are presented for the parent sulfine and some monoand dihalogensubstituted sulfines, using ab initio and INDO methods. A partial geometry optimization was performed for nine different sulfines. Charge distributions, potential surfaces and dipole moments were calculated from the wave functions of the optimized geometries. Cis-trans interconversion barriers and elec...

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A B Initio and Indo Molecular Orbital Calculations of the Geometries and Electronic Structures of Substituted Sulfines

Molecular orbital calculations are presented for the parent sulfine and some monoand dihalogensubstituted sulfines, using ab initio and INDO methods. A partial geometry optimization was performed for nine different sulfines. Charge distributions, potential surfaces and dipole moments were calculated from the wave functions of the optimized geometries. Cis-trans interconversion barriers and elec...

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A B Initio and Indo Molecular Orbital Calculations of the Geometries and Electronic Structures of Substituted Sulfines

Molecular orbital calculations are presented for the parent sulfine and some monoand dihalogensubstituted sulfines, using ab initio and INDO methods. A partial geometry optimization was performed for nine different sulfines. Charge distributions, potential surfaces and dipole moments were calculated from the wave functions of the optimized geometries. Cis-trans interconversion barriers and elec...

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Halogeno-substituted cyclobutadienes. Molecular orbital and vibrational frequency calculations

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Molecular orbital calculations of the acid-catalysed hydrogen exchange in substituted thiophenes.

Molecular Orbital Calculations of Cu-Halides

A B Initio and Indo Molecular Orbital Calculations of the Geometries and Electronic Structures of Substituted Sulfines

A B Initio and Indo Molecular Orbital Calculations of the Geometries and Electronic Structures of Substituted Sulfines

A B Initio and Indo Molecular Orbital Calculations of the Geometries and Electronic Structures of Substituted Sulfines

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