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 ° that led previous wo
Intramolecular CH…M interaction: Ab initio MO study of the structure of Ti(CH3)(PH3)2(X)2Y
✍ Scribed by Shigeru Obara; Nobuaki Koga; Keiji Morokuma
- Publisher
- Elsevier Science
- Year
- 1984
- Tongue
- English
- Weight
- 293 KB
- Volume
- 270
- Category
- Article
- ISSN
- 0022-328X
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## Abstract The energetics of the stationary points of the gas‐phase reactions CH~3~X+F^−^→CH~3~F+X^−^ (X=F, Cl, CN, OH, SH, NH~2~ and PH~2~) have been definitively computed using focal point analyses. These analyses entailed extrapolation to the one‐particle limit for the Hartree–Fock and MP2 ener
A new partially structured photoelectron band appearing early in the F+CH,SCH, reaction has been assigned to the primary reaction product, CHpSCH2. This band, with adiabatic and vertical ionisation energies of 6.85 kO.03 and 7.16+0.03 eV, respectively, shows structure in two vibrational modes, with