Correlation of metal-metal bond lengths and metal orbital ionization energies in dichromium(ii) and dimolybdenum(ii) complexes
โ Scribed by Madeleine Berry; C.David Garner; Ian H. Millier; Alistair A. Macdowell; Ian B. Walton
- Book ID
- 103019653
- Publisher
- Elsevier Science
- Year
- 1980
- Tongue
- English
- Weight
- 302 KB
- Volume
- 70
- Category
- Article
- ISSN
- 0009-2614
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โฆ Synopsis
The dlfference between the metal-metal 6 and TT orbItal lonlzation energws for the complexes M~(OZCCF&, M2(02CCH3)4, M2(CaHsf.+_ and Mz(hlHP)1, (where M = Cr or MO and H{MHP)= 6-methyl-2-hydrouypyrtdme) mcreases, wtthm each series. as the metal-metal bond length decreases. The vanahon m the metal-metal bond length 1s more me&ed for the c$+ compfe=s where the mawnttude of the metal-metal tonrzatton energies decrease as the Cr-Cr separation con--C% thus SWgestmg that the coulombtc repuklon between these metal atoms IS a prime factor which determmes ther separation m these complexes
๐ SIMILAR VOLUMES
Rpcelved 18 March 1977 Cnlculetlons, both at the SCF level and including correlation effcctshavve been pcrformcd for CF$~, Xfozq [CCZ(CTC~)~~ 4; andCrz(OzCH)4 l 2H20. I or hloy the SCF ground state corresponds to the usual a2n46 \* quadruple bond descnpnon. whdst for Cr$\* and the dlchrommm(lI) com
Localized molecular orbitals (LMOs) for several octahedral complexes are presented. Wavefunctions are calculated within the PRDDO approximations and localized by the Boys criterion. Complexes of general formula (NH3),(CO)6-,M, M = Cro or Mn' and x = 1, 2, or 3 illustrate the general trends for carbo