The Laplacian of charge density for binuclear complexes. A SCF study of V2(μ-η2S2)2(S2CH)4

✍ Scribed by Miquel Costas; Carles Bo; Josep M. Poblet

• Book ID: 103033705
• Publisher: Elsevier Science
• Year: 1992
• Tongue: English
• Weight: 637 KB
• Volume: 200
• Category: Article
• ISSN: 0009-2614
• DOI: 10.1016/0009-2614(92)87037-p

✦ Synopsis

The Laplacian of the charge density has been computed for the binuclear complex V&$S,),(S,CH),.

The inner-valence shell charge concentration of the vanadium atom exhibits four maxima. The Fermi hole distributions show the localized nature of the lone pairs of the ligand with a low penetration into the metal basin. The 3d electrons of vanadium also have a localized character. The Laplacian of the electron density as well as the Fermi hole distributions give support to the &and field model for the metal-ligand interactions in organometallic chemistry.