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. 2014 Jul 8;53(14):7676–7691. doi: 10.1021/ic500986x

Table 4. TDDFT-Calculated Energies (in cm–1), Polarization, Oscillator Strengths, and Percent Contributions from One-Electron Excitations for the Major Electronic Transitions of NOCbi+ (Band Assignments Are Shown in Figure 6). Donor and Acceptor MOs Are Labeled According to Their Predominant Co/Corrin-π Character, with Percent Co Contributions Shown in Parentheses.

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