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84962364193
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-
-
-
-
45
-
-
84962470332
-
-
The Gaussian 03 program was also employed to do calculations. Both programs give identical energetic parameters and similar absorption spectra. For instance, the Gaussian 03-derived absorption peaks for 4, 6, 8, 9, 11, and 12 are 278, 405, 446, 440, 395, 266 (and 312) nm, respectively. However, Gaussian 03 failed to calculate spectra of molecules 2 and 5. Therefore, Gaussian 98 is preferentially selected.
-
The Gaussian 03 program was also employed to do calculations. Both programs give identical energetic parameters and similar absorption spectra. For instance, the Gaussian 03-derived absorption peaks for 4, 6, 8, 9, 11, and 12 are 278, 405, 446, 440, 395, 266 (and 312) nm, respectively. However, Gaussian 03 failed to calculate spectra of molecules 2 and 5. Therefore, Gaussian 98 is preferentially selected.
-
-
-
-
46
-
-
84962395011
-
-
The addition reaction of 1 is thermodynamically favored with a ΔH value of -10.29 kcal/mol.
-
The addition reaction of 1 is thermodynamically favored with a ΔH value of -10.29 kcal/mol.
-
-
-
-
47
-
-
84962470375
-
-
The overlap electronic density was calculated according to the second term of the right part of eq 1
-
The overlap electronic density was calculated according to the second term of the right part of eq 1.
-
-
-
-
48
-
-
84962464867
-
-
In fact, the structures containing the S-N bond cannot be optimized
-
In fact, the structures containing the S-N bond cannot be optimized.
-
-
-
-
49
-
-
84962464871
-
-
The cyclization processes are exoergic, with ΔH values of -8.07 and -9.48 kcal/mol for reactions 3 → 6 and 3 → 9, respectively.
-
The cyclization processes are exoergic, with ΔH values of -8.07 and -9.48 kcal/mol for reactions 3 → 6 and 3 → 9, respectively.
-
-
-
-
50
-
-
84962470389
-
-
The predicted absorption peak of 440 nm is in accordance with an earlier theoretical estimation, 453 nm.27b
-
27b
-
-
-
-
51
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0038676609
-
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(b) Pogocki, D.; Serdiuk, K.; Schöneich, C. J. Phys. Chem. A 2003, 107, 7032-7042.
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Pogocki, D.1
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-
52
-
-
84962470364
-
-
It should be pointed out that in 11, a S-O bond still exists although is rather weak, with an overlap electronic density of 0.02, which is weaker than the S-N bond, which holds an overlap electronic density of 0.06
-
It should be pointed out that in 11, a S-O bond still exists (although is rather weak), with an overlap electronic density of 0.02, which is weaker than the S-N bond, which holds an overlap electronic density of 0.06.
-
-
-
-
53
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-
0034684267
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Schöneich, C.; Pogocki, D.; Wisniowski, P.; Hug, G. I.; Bobrowski, K. J. Am. Chem. Soc. 2000, 122, 10224-10225.
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55
-
-
84962470379
-
-
31c
-
31c
-
-
-
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56
-
-
0033551437
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