Table 2.
ν(Fe-O) (cm−1) d |
ν(O-O) (cm−1) d |
|||||||
---|---|---|---|---|---|---|---|---|
Anal. Full-H | Anal. Partial-H | Num. Full-H | Num. MBH | Anal. Full-H | Anal. Partial-H | Num. Full-H | Num. MBH | |
Hlink-Fixed b | 529 | 524 | 533 | 531 | 1083 | 1084 | 1087 | 1085 |
Full-Opt. c | 528 | 523 | 530 | 529 | 1090 | 1089 | 1090 | 1088 |
Exp. | 569,28 570,28 571,29 57230 | 1103 95 |
See Table 1 for geometrical properties.
During geometry optimization, the positions of the Hlink atoms (replacing the Cα atoms) on His93 and His64 side chains are fixed.
The geometry of the model cluster is fully optimized without constraint.
Frequency calculations are performed with four methods: (1) the exact full Hessian matrix is calculated analytically (Anal. Full-H); (2) the exact full Hessian matrix is calculated numerically (Num. Full-H); (3) a partial Hessian matrix excluding all methyl groups is calculated analytically (Anal. Partial-H); and (4) a Hessian matrix in which each methyl group is treated as a mobile block is calculated numerically (Num. MBH).