✦ LIBER ✦

An investigation of correlation effects in transition-metal sandwich complexes. Hartree-Fock studies on a series of metallocenes

✍ Scribed by Jan Almlöf; Knut Fægri Jr.; Brigitte E.R. Schilling; Hans P. L:uthi

Publisher: Elsevier Science
Year: 1984
Tongue: English
Weight: 562 KB
Volume: 106
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(84)80293-6

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✦ Synopsis

Ab inilio Hartrce-Fock calculations have been performed on several selected ssndwich and half-ssndwich compounds. Errors in computed metal-iigand distances are ~stcmatically compared in order to determine what kind of correlation effects are iikcly to be important for describing the bonding situation. The analysis indicates that charge-transfer effects are erscntial. and more important than ring-ringdispcrsion forces.

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✍ J Dubois; T Epicier; C Esnouf; G Fantozzi; P Convert 📂 Article 📅 1988 🏛 Elsevier Science ⚖ 896 KB

The crystallography of hexagonal hemicarbides of the sixth group transition metals (Mo2C, W2C) has been investigated by many workers, and an up to date review is presented herein (Section 1); it appears that controversies concerning the various ordered structures (i.e. C6, ~-Fe2N and (-Fe, N-type ph