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Agostic CHM interactions and the structure of Ti(PH2CH2)2Cl3CH3: an ab initio investigation

✍ Scribed by Horst Weiss; Frank Haase; Reinhart Ahlrichs

Publisher
Elsevier Science
Year
1992
Tongue
English
Weight
308 KB
Volume
194
Category
Article
ISSN
0009-2614

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✦ Synopsis

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 workers to the suggestions of direct Ti-CH interactions could be reproduced on the MP2 level. Direct CH-M interaction could be observed as an interaction between the C-H 6 bond and the empty Ti dxv orbital which is hybridized with a low-lying Ti 4pr orbital.

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