232
M. J. Toda et al.
Fig. 5 Performance of various theoretical methods in reproduction of experimental value of
Co–C BDE of MeCbl. In theoretical studies, Im-[Co III -corrin]-Me + model of MeCbl was utilized.
Calculations were performed using 6-31G* (top panel) and 6-311++G** (bottom panel) basis sets.
Reprinted with permission from [41]. Copyright 2012 American Chemical Society
ing hybrids, GGAs, and range-separated functionals, respectively, was investigated
(Fig. 6) [38]. Both BP86 and LC-BLYP, with range-separation parameter μ ∼ 0,
yielded results that were consistent with experimental results and high-level ab initio
calculations. The electronic properties of CNCbl were most appropriately described
when employing the BP86 functional. The α/β region of the Abs spectrum was once
interpreted as a vibrational progression of one intense π →π
∗ electronic transition.
This is not necessarily supported by CD and MCD spectra. Rather this region of
M. J. Toda et al.
Fig. 5 Performance of various theoretical methods in reproduction of experimental value of
Co–C BDE of MeCbl. In theoretical studies, Im-[Co III -corrin]-Me + model of MeCbl was utilized.
Calculations were performed using 6-31G* (top panel) and 6-311++G** (bottom panel) basis sets.
Reprinted with permission from [41]. Copyright 2012 American Chemical Society
ing hybrids, GGAs, and range-separated functionals, respectively, was investigated
(Fig. 6) [38]. Both BP86 and LC-BLYP, with range-separation parameter μ ∼ 0,
yielded results that were consistent with experimental results and high-level ab initio
calculations. The electronic properties of CNCbl were most appropriately described
when employing the BP86 functional. The α/β region of the Abs spectrum was once
interpreted as a vibrational progression of one intense π →π
∗ electronic transition.
This is not necessarily supported by CD and MCD spectra. Rather this region of