Electronic Structure of Planar‐Tricoordinated Phosphorus in Titanium‐Boron Complexes

Autor:	Sandro Johannes Silverio, Gerhard Erker, Paul Binger, Rolf Gleiter, Frank Sandmeyer
Rok vydání:	1995
Předmět:	Inorganic Chemistry Crystallography Planar chemistry Computational chemistry Phosphorus Ab initio chemistry.chemical_element Molecular orbital Electronic structure Boron Lone pair Titanium
Zdroj:	Chemische Berichte. 128:775-778
ISSN:	0009-2940
DOI:	10.1002/cber.19951280806
Popis:	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 Huckel 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 o bond and the Ti center. The phosphorus lone pair is not involved in bonding.
Databáze:	OpenAIRE
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