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We thank one of the referees for pointing out the existence of a syn transition structure
-
We thank one of the referees for pointing out the existence of a syn transition structure.
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56
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84962348595
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Another anti transition structure was also located. It has the nitrogen lone pair nearly antiperiplanar to the O4-C5 bond, and is less stable than le and Id by about 2-3 kcal/mol
-
Another anti transition structure was also located. It has the nitrogen lone pair nearly antiperiplanar to the O4-C5 bond, and is less stable than le and Id by about 2-3 kcal/mol.
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Our calculations also suggest that a β-methyl substituent of a β-dipeptide model considerably increases the hydrogen bond strength in the C6 structure (ref 14). This is in agreement with recent experimental observation by Gung et al. (see ref 31a)
-
Our calculations also suggest that a β-methyl substituent of a β-dipeptide model considerably increases the hydrogen bond strength in the C6 structure (ref 14). This is in agreement with recent experimental observation by Gung et al. (see ref 31a).
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67
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84962459066
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The density functional calculations were also carried out for other selected structures. Because the geometries and relative energies are very similar to those calculated by the HF2/6-31G** method, these results are not reported in detail here
-
The density functional calculations were also carried out for other selected structures. Because the geometries and relative energies are very similar to those calculated by the HF2/6-31G** method, these results are not reported in detail here.
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68
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0001686474
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3 solution
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3 solution.
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