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. Author manuscript; available in PMC: 2018 May 19.
Published in final edited form as: Inorg Chem. 2015 Jul 13;54(15):7579–7592. doi: 10.1021/acs.inorgchem.5b01163

Table 7.

Percentages of Metal Character (%Cr, %M) in Metal–Chromium Bonding Orbitals of σ, π, and δ Symmetries from CASSCF Calculations

σ
π
δa
MCr complex %Cr %M %Cr %M %Cr %M
(d–d)9
CrCr (2′) 46 54 52 48 50 50
52 48 0 100
(d–d)10
CrCr (2red′) 45 55 48 52 39 61
48 52 39 61
MnCr (3′) 40 60 38 62 33 67
38 62 33 67
FeCr (4ox′) 33 67 45 54 13 87
44 56 12 88
(d–d)11
MnCr (3red′) 44 56 47 53 14 86
53 47 3 97
FeCr (4′) 31 69 45 55 8 92
49 51 18 82
(d–d)12
FeCr (4red′) 36 64 27 73 0 100
27 73 0 100
a

Italicized values are percentages below 75%/25% and represent δ-bonding MOs that are more aptly described as localized, e.g., dxy.