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Metal–metal bond energies in Mo2, Mo2Cl 84−, and Mo2(O2CH)4

 

作者: Joe G. Norman,   P. Barry Ryan,  

 

期刊: Journal of Computational Chemistry  (WILEY Available online 1980)
卷期: Volume 1, issue 1  

页码: 59-63

 

ISSN:0192-8651

 

年代: 1980

 

DOI:10.1002/jcc.540010107

 

出版商: John Wiley&Sons, Inc.

 

数据来源: WILEY

 

摘要:

AbstractPrevious attempts to determine the strengths of multiple metal‐metal bonds are reviewed. Estimates of 73 and 97 kcal/mole for the MoMo bond energies in Mo2Cl 84−and Mo2(O2CH)4, respectively, are obtained by combining the known experimental bond energy in Mo2(96.5 ± 5 kcal/mole) with the results of SCF‐Xα‐SW calculations on Mo2, Mo2Cl 84−, and Mo2(O2CH)4. Possible errors in the estimates are discussed. It is noted that the quadruple bonds in the complexes are predicted strongerper componentthan the sextuple bon

 

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