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100
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38348999929
-
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2 activation mechanism (Figure S4).
-
2 activation mechanism (Figure S4).
-
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0002267777
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38349079571
-
-
-. In this study, no effort was made to characterize the transition structure, since the finding that the complexes may not be at free-energy minimum at room temperature makes the location of a transition structure on the very flat potential surface an issue of marginal importance.
-
-. In this study, no effort was made to characterize the transition structure, since the finding that the complexes may not be at free-energy minimum at room temperature makes the location of a transition structure on the very flat potential surface an issue of marginal importance.
-
-
-
-
103
-
-
38349001775
-
-
We have also found that imidazopyrazinones are highly subject to the attack of 3O2 on the 5-position; the details of this reaction channel will be reported elsewhere in relation to the regiochemical problem
-
2 on the 5-position; the details of this reaction channel will be reported elsewhere in relation to the regiochemical problem.
-
-
-
-
104
-
-
38349012388
-
-
The energetics (energies, energies including zero-point correction, enthalpies, and free energies relative to reactants) for the oxygenation reactions of neutral, monoanionic, and dianionic substrates investigated is summarized in Tables S2-S8 and Figures S5-S11.
-
The energetics (energies, energies including zero-point correction, enthalpies, and free energies relative to reactants) for the oxygenation reactions of neutral, monoanionic, and dianionic substrates investigated is summarized in Tables S2-S8 and Figures S5-S11.
-
-
-
-
106
-
-
38349064099
-
-
- (Table S2).
-
- (Table S2).
-
-
-
-
107
-
-
38349023844
-
-
1 crossing seam in the gauche-in region with diradical character (see Table S2 and Figure S5).
-
1 crossing seam in the gauche-in region with diradical character (see Table S2 and Figure S5).
-
-
-
-
108
-
-
38349009755
-
-
- are displayed in Figure S12.
-
- are displayed in Figure S12.
-
-
-
-
109
-
-
38349040614
-
-
2-, as shown in Figures S10 and S11.
-
2-, as shown in Figures S10 and S11.
-
-
-
-
110
-
-
0000876521
-
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0000087592
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1c,4,45 especially, for the chemiluminescence of artificial systems (e.g., peroxides with an odd-patterned fluorophore). See also: (a) Catalani, L. H.; Wilson, T. J. Am. Chem. Soc. 1989, 111, 2633.
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1c,4,45 especially, for the chemiluminescence of artificial systems (e.g., peroxides with an odd-patterned fluorophore). See also: (a) Catalani, L. H.; Wilson, T. J. Am. Chem. Soc. 1989, 111, 2633.
-
-
-
-
114
-
-
38349077528
-
-
See, for example, the spin density distributions of a dissociating CLA peroxide in benzene and acetonitrile solutions, as shown in Figure S17A.
-
See, for example, the spin density distributions of a dissociating CLA peroxide in benzene and acetonitrile solutions, as shown in Figure S17A.
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-
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115
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84981911761
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For the mechanistic details on the thermolysis of 8, see ref 4a
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-, see ref 4a.
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The diradical character is defined by the weight of the doubly excited configuration in the CASSCF theory and is formally expressed by the occupation numbers of natural orbitals in the spin-projected UDFT theory.54
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54
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120
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(a) Isobe, H.; Takano, Y.; Kitagawa, Y.; Kawakami, T.; Yamanaka, S.; Yamaguchi, K.; Houk, K. N. Mol. Phys. 2002, 100, 717.
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Yamanaka, S.5
Yamaguchi, K.6
Houk, K.N.7
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121
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(b) Isobe, H.; Takano, Y.; Kitagawa, Y.; Kawakami, T.; Yamanaka, S.; Yamaguchi, K.; Houk, K. N. J. Phys. Chem. A 2003, 107, 682.
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124
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1/2 bohr), the steepest-descent path in the mass-weighted Cartesian coordinate (which is equivalent to the IRC path) was followed by using the UB3LYP broken-symmetry solution.
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1/2 bohr), the steepest-descent path in the mass-weighted Cartesian coordinate (which is equivalent to the IRC path) was followed by using the UB3LYP broken-symmetry solution.
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2 orbitals point in a direction unparallel to the O-O bond axis as a reflection of radical orbitals for the triplet state and have a slight delocalization tail with antibonding nature at the opposite site of the O-O bond due to the orthogonality condition among localized orbitals.
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2 orbitals point in a direction unparallel to the O-O bond axis as a reflection of radical orbitals for the triplet state and have a slight delocalization tail with antibonding nature at the opposite site of the O-O bond due to the orthogonality condition among localized orbitals.
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126
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-1. The {6,4} model based on localized orbitals will be adequate enough to analyze qualitatively the SOC patterns in the thermolysis of peroxides.
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-1. The {6,4} model based on localized orbitals will be adequate enough to analyze qualitatively the SOC patterns in the thermolysis of peroxides.
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127
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0037742151
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Schröder, D.; Shaik, S.; Schwarz, H. Acc. Chem. Res. 2000, 33, 139.
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Schröder, D.1
Shaik, S.2
Schwarz, H.3
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128
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For the complete expressions of the SOC matrix elements, see Table S9.
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For the complete expressions of the SOC matrix elements, see Table S9.
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129
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Soda, T.; Kitagawa, Y.; Onishi, T.; Takano, Y.; Shigeta, Y.; Nagao, H.; Yoshioka, Y.; Yamaguchi, K. Chem. Phys. Lett. 2000, 319, 223.
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131
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See, for example. Figure 2B in ref 4a
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See, for example. Figure 2B in ref 4a.
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Of course, the optimal protonation state for the suppression of SOC may be changed according to a surrounding reaction field such as environmental polarity, specific (localized) short-range interactions, etc. that can shift the occupying high-energy orbitals of a substrate. The requirements i, iii, therefore, may be most relevant to chemiluminescence in a relatively nonpolar aprotic solvent
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Of course, the optimal protonation state for the suppression of SOC may be changed according to a surrounding reaction field such as environmental polarity, specific (localized) short-range interactions, etc. that can shift the occupying high-energy orbitals of a substrate. The requirements (i)-(iii), therefore, may be most relevant to chemiluminescence in a relatively nonpolar aprotic solvent.
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(a) Dauben, W. G.; Salem, L.; Turro, N. J. Acc. Chem. Res. 1975, 8, 41.
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4a At the present stage, we have no definite information on the existence of them in the thermolysis of imidazopyrazinone peroxides.
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4a At the present stage, we have no definite information on the existence of them in the thermolysis of imidazopyrazinone peroxides.
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2- (Figure 4C), the suppression of the SOC of a dissociating peroxide becomes a trivial problem, in the sense that the spin coupling between free radicals distributed in the bulk solvent results in the scrambling of the two spin states of products.
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2- (Figure 4C), the suppression of the SOC of a dissociating peroxide becomes a trivial problem, in the sense that the spin coupling between free radicals distributed in the bulk solvent results in the scrambling of the two spin states of products.
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