An ab initio molecular orbital study of the grignard reagents CH3MgCl and [CH3MgCl]2: The Schlenk equilibrium
β Scribed by Jeffrey Axten; Jennifer Troy; Peter Jiang; Mendel Trachtman; Charles W. Bock
- Publisher
- Springer
- Year
- 1994
- Tongue
- English
- Weight
- 544 KB
- Volume
- 5
- Category
- Article
- ISSN
- 1040-0400
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π SIMILAR VOLUMES
The equilibrium structures, vibrational spectra, and heats of formation for CH OCl and CH ClO have been estimated using high levels of ab initio molecular 3 3 orbital theory. The lowest energy isomer is found to be CH OCl, and its heat of 3 formation is estimated to be y13.5 " 2 kcal mol y1 , in goo
The equilibrium geometry of the title compound, which serves as a model for Ti (dmpe)C13CH3, has been obtained by means of SCF and MP2 calculations. The computed MP2 geometry is in excellent agreement with experimental neutron diffraction data. The crucial angle Ti-C-H of 93.5 Β° that led previous wo