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The hfc values were also calculated using the B3LYP and ADF method. Of all the computational methods and basis sets tested, the BLYP/6-31G(d) basis set predicts the hfc values in closest agreement with experimental results in Figure 1 and Figure 3 (see S8, S9).
-
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93
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18444374568
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note
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-1 higher than that with the optimized structure (type A of Ph-6-Q); the calculations were performed using the BLYP/6-31G(d) basis set with the RHF formalism in Gaussian 98 program.
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94
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18444373405
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note
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1ZnP* to Q in ZnP-CONH-Q in several solvents are too fast to be determined by the fluorescence decay.
-
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95
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18444407936
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note
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cc distances were estimated by the structures, which were provided by adding the optimized structure of ZnP calculated by the ADF calculation with H (large) basis set to Ph-CONH-Q and Ph-n-Q.
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96
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18444381899
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note
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43d,c
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