ISSN:
0009-2940
Keywords:
Phosphorus, planar-tricoordinated
;
Calculations, RHF, MP2
;
Chemistry
;
Inorganic Chemistry
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
Notes:
The electronic structure of the recently synthesized complex 5 obtained by the reaction of Cp2Ti(PMe3)(tBu-CP) with (Et2BH)2 was analyzed by means of molecular orbital (MO) calculations. The methods applied were the extended Hückel and the ab initio Hartree-Fock procedures. The highest occupied MOs were derived from molecular fragments. The geometrical parameters calculated for a simplified model (6) are close to those obtained from an X-ray investigation of 5. The analysis of the results shows a strong donor-acceptor interaction between the P-B ó bond and the Ti center. The phosphorus lone pair is not involved in bonding.
Additional Material:
3 Ill.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1002/cber.19951280806
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