Inorganic Chemistry, Vol.34, No.13, 3433-3439, 1995
Formation of 1/1-Complex, 2/1-Complex, and 2/2-Complex Between Carbonyl-Compounds and Titanium Tetrachloride - An Ab-Initio Study
The complexes of formaldehyde, acetaldehyde, and acetone with titanium tetrachloride of stoichiometries 1:1, 2:1, and 2:2 have been studied with ab initio SCF-MO methods. The competition between the formation of the 2:1 and 2:2 complexes has been analyzed, and the role of the steric effects has been discussed.
Keywords:DIELS-ALDER REACTION;COMPACT EFFECTIVE POTENTIALS;RAY CRYSTAL-STRUCTURE;LEWIS ACID CATALYSIS;EXPONENT BASIS-SETS;ORGANOMETALLIC COMPOUNDS;HOMOGENEOUS CATALYSIS;ABINITIO MO;FORMALDEHYDE;ATOMS