Electronic structure and absorption spectra of a dimeric tantalum (III) compound and its transient anion

✍ Scribed by A. Goursot; B. Le Motais; C. Daul; E. Penigault; A.M. Koulkes-Pujo

• Publisher: Elsevier Science
• Year: 1987
• Tongue: English
• Weight: 555 KB
• Volume: 138
• Category: Article
• ISSN: 0009-2614
• DOI: 10.1016/0009-2614(87)80395-0

✦ Synopsis

Relativtstic MS Xcr calculations have been performed on Ta2C16(NHS), and [Ta2CI,(NH,)4]-. These complexes have been chosen as models for Ta$&,(y-pie), and the short-lived anion generated by pulse radiolysis reduction of the neutral species. A comparison of the calculated electronic transitions and the experimental data leads to the conclusion that the transient Ta dimer has a formal bond order of 1.5 (electronic configuration o'R%*). This result is related to experimental observations.