Molecular orbital calculations on transition metal complexes. Part XVI. The mixed sandwich complex π-cyclopentadienyl-π-cyclooctatetraenyltitanium

✍ Scribed by D.W. Clack; K.D. Warren

• Publisher: Elsevier Science
• Year: 1977
• Tongue: English
• Weight: 405 KB
• Volume: 24
• Category: Article
• ISSN: 0020-1693
• DOI: 10.1016/s0020-1693(00)93847-7

✦ Synopsis

INDO SCF molecular orbital calculations have been carried out for the title complex. The results confirm the 'A, ground state indicated by esr measurements, showing the unpaired electron to reside in a dominantly metal d,l orbital, whilst the next filled level is derived mainly from a n-&and e, orbital, to which the eight-membered ring makes the major contribution. The mainly metal d levels are found to follow the ordering aI < e2 < eI, and the implications of this sequence are discussed, the absence of any appreciable metal to ligand back-bonding being especially significant. Calculations concerning g values, hyperfine coupling constants, ionisation potentials, effective metal charge, and substitutional reactivity show good agreement with experimental results.