Page 7 of 9
Journal of the American Chemical Society
Kwon, B. M. Cancer Res. 2009, 69, 193. (e) Wu, W.-B.; Ou, J.-B.;
formed using B3LYP/LACVP** optimized structures and the
Huang, Z.-H.; Chen, S.-B.; Ou, T.-M.; Tan, J.-H.; Li, D.; Shen, L.-L.;
Huang, S.-L.; Gu, L.-Q.; Huang, Z.-S. Eur. J. Med. Chem. 2011, 46,
3339.
1
2
3
4
5
6
7
8
same functional with a larger basis set: Fe was described with
the triple-ζ contraction of valence functions and the core
electrons were described by the same ECP, and the other at-
oms were described with the 6-311++G** basis set.15 Open-
shell wave functions were used to describe all intermediate
and transition states, and all possible spin state were consid-
ered. The energetics reported here was based on the most sta-
ble spin state, which is the sextet state for all stationary points.
All of the calculations were performed under the influence of
implicit solvents, which were described using the Poisson-
Boltzmann self-consistent polarizable continuum method12
implemented in Jaguar (for 1,2-dichloroethane, nitromethane,
chloroform, and chlorobenzene, the corresponding dielectric
constants are 10.36, 35.87, 2.52, and 5.708, respectively, and
effective radii are 2.33, 2.73, 2.52, and 2.72 Å, respectively).12
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9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
All energies discussed in this work are free energies, calculat-
ed as
n
h
ν
G298K = Eelec + Gsolv + ZPVE +
+ Srot + Strans),
+
kT - T(Svib
∑
/kT
ehν −1
2
ν
where n = 12 accounts for the potential and kinetic energies of
the translational and rotational modes and T = 298K.
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ASSOCIATED CONTENT
Supporting Information
The Supporting Information is available free of charge on the
ACS Publications website. General experimental procedures,
characterization details and 1H and 13C NMR spectra of new com-
pounds (PDF). Supplementary crystallographic data (CIF). Com-
putational details, electronic energies and coordinates for opti-
mized structures.
AUTHOR INFORMATION
Corresponding Author
Notes
The authors declare no competing financial interest.
ACKNOWLEDGMENT
C.-H. H., P. G., L.-C. C., and C.-H. C. thank the Ministry of Sci-
ence and Technology of the Republic of China (MOST-105-2633-
M-007-003) for support of this research and also thank the Na-
tional Center for High-Performance Computing (Account number:
u32chc04) of Taiwan for providing the computing time and the
Center for Advanced Instrumentation at National Chiao Tung
University and National Cheng Kung University for mass spec-
trometry analysis. M.-J. C. acknowledges the financial support
from the Ministry of Science and Technology of the Republic of
China, under grant no. MOST 105-2113-M-006-017-MY2.
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7
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