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 MoMo 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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