Electronic structure and metal-metal interaction in edge- and face-sharing bioctahedral compounds of molybdenum

✍ Scribed by F. Albert Cotton; Xuejun Feng

• Publisher: John Wiley and Sons
• Year: 1996
• Tongue: English
• Weight: 884 KB
• Volume: 58
• Category: Article
• ISSN: 0020-7608
• DOI: 10.1002/(sici)1097-461x(1996)58:6<671::aid-qua9>3.0.co;2-v

✦ Synopsis

w Ab initio configuration interaction calculations have been performed for the title compounds to study the nature of the metal-metal interaction. By analyzing the energy diagrams and the CI wave functions, it can be shown that the metal-metal interaction in such compounds has a dual nature, namely, formation of some direct metal-metal bonds and antiferromagnetic coupling of remaining electron pairs. Experimental observations of the magnetic behavior of the compounds can be explained satisfactorily by the calculated energy diagrams which include low-lying magnetic excited states as the result of the weak exchange coupling.