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24 Model 9 was optimized with the aid of DF calculations under the C2h symmetry constraint in order to reduce computational effort. The following distances (A) and bond angles (°) were obtained: Ru(l)-Ru(2-3) 2.794; Ru(2)-Ru(3) 2.750; Ru(l)-C(l) 1.993; Ru(2, 3)-C(l) 2.220; Ru(2, 3)-C(2) 2.245; C(1)-C(2) 1.314; C(2)-C(3) 1.374; Ru-C(O) (av.) 1.913; C-O (av.) 1.178; C(i)-C(2)-C(3) 152.5. A HOMO/LUMO gap of 2.47 eV was computed.
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24 Model 9 was optimized with the aid of DF calculations under the C2h symmetry constraint in order to reduce computational effort. The following distances (A) and bond angles (°) were obtained: Ru(l)-Ru(2-3) 2.794; Ru(2)-Ru(3) 2.750; Ru(l)-C(l) 1.993; Ru(2, 3)-C(l) 2.220; Ru(2, 3)-C(2) 2.245; C(1)-C(2) 1.314; C(2)-C(3) 1.374; Ru-C(O) (av.) 1.913; C-O (av.) 1.178; C(i)-C(2)-C(3) 152.5. A HOMO/LUMO gap of 2.47 eV was computed.
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35
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There are different ways to count electrons formally in the tetracarbon moiety. We choose here to consider C4 as a dianionic species rather than a neutral species in order that it agrees with the octet rule. Note that the number of frontier molecular orbitals of C4 which may participate to the M-C bonding is independent of the electron-counting convention.
-
There are different ways to count electrons formally in the tetracarbon moiety. We choose here to consider C4 as a dianionic species rather than a neutral species in order that it agrees with the octet rule. Note that the number of frontier molecular orbitals of C4 which may participate to the M-C bonding is independent of the electron-counting convention.
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