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39
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69449083861
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Calculation performed with Gaussian 03, revision D.02, on the IBM SP5 multiprocessor platform at CINECA (Bologna). DFT geometrical optimization, method RB3LYP, basis set 6-31G(d).
-
Calculation performed with Gaussian 03, revision D.02, on the IBM SP5 multiprocessor platform at CINECA (Bologna). DFT geometrical optimization, method RB3LYP, basis set 6-31G(d).
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40
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69449099806
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syn-E,E,E-4 was 21.84 kcal/mol more stable than syn-Z,Z,Z-4; synE,E,E-5 was 19.62 kcal/mol more stable than syn-Z,Z,Z-5 (see Supporting Information).
-
syn-E,E,E-4 was 21.84 kcal/mol more stable than syn-Z,Z,Z-4; synE,E,E-5 was 19.62 kcal/mol more stable than syn-Z,Z,Z-5 (see Supporting Information).
-
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41
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69449094210
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syn-E,E,E-6 was 5.23 kcal/mol more stable than syn-Z,Z,Z-6; synE,E,E-1 was 13.12 kcal/mol more stable than syn-Z,Z,Z-l (see Supporting Information).
-
syn-E,E,E-6 was 5.23 kcal/mol more stable than syn-Z,Z,Z-6; synE,E,E-1 was 13.12 kcal/mol more stable than syn-Z,Z,Z-l (see Supporting Information).
-
-
-
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42
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69449091169
-
-
The volume of the cavity was calculated with DeepView/Swiss PdbViewer 3.7 using a 1 Â molecular probe.
-
The volume of the cavity was calculated with DeepView/Swiss PdbViewer 3.7 using a 1 Â molecular probe.
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