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The geometric model used for these calculations was obtained from X-ray diffraction studies, where the broken symmetry was observed because of crystal packing interactions.
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Diffuse functions are not used for the metal atoms.
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1542325566
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2-sal-N-mdpt, bis(2-hydroxy-5-nitrobenzyliminopropyl)methylamine.
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1542265753
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note
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2-; 162.4°, 162.4°, and 159.0° were calculated for tautomer A, and 179.9°, 163.0°, and 160.1° were calculated for tautomer B.
-
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121
-
-
1542295714
-
-
note
-
Figure 7 contains MO plots for most of the orbitals used to construct the energy level diagrams.
-
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122
-
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1542325564
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note
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2(Mn) + 3.1%s(O) + 19.7% pz(O).
-
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123
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1542355654
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note
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2- they are +1.74 (Mn) and -1.16 (O).
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124
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