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首页> 外文期刊>Macromolecular theory and simulations >On the conformational preferences of nylons-n: Analysis of the intramolecular interactions in even nylons-n
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On the conformational preferences of nylons-n: Analysis of the intramolecular interactions in even nylons-n

机译：关于尼龙-n的构象偏爱：甚至尼龙-n中分子内相互作用的分析

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The relative stability between the fully-extended and quasi-extended conformations characteristic of the alpha and gamma forms of nylons, respectively, has been investigated for both even and odd nylons-n using ab initio quantum mechanical calculations. For nylon-2 the fully-extended is the most favored conformation and its stability clearly increases with the number of residues. On the other hand, for nylons-4 and -6 the quasi-extended conformation is slightly favored with respect to the fully-extended one, although the relative energy between the two conformations decreases with the number of residues. Thus, the fully-extended conformation is predicted as the most stable conformation in compounds with a larger number of residues for nylons-4 and -6. On the other hand, the quasi-extended conformation is the most favored for odd nylons-n and even nylons-n with n > 6. The results have been explained in terms of the intramolecular electrostatic interactions that appear in nylons-2, -4 and -6 between the N-H and C=O groups of a residue. [References: 27]
机译：对于偶数和奇数尼龙-n，都使用从头算起的量子力学计算，分别研究了尼龙的α和γ形式的尼龙的完全扩展构象和准扩展构象之间的相对稳定性。对于尼龙2，完全延伸是最有利的构型，其稳定性随着残基数量的增加而明显增加。另一方面，对于尼龙4和-6，虽然完全延伸的构象随残基数量的减少而降低，但相对于完全延伸的构象，准延伸构象略受青睐。因此，在具有大量残基的尼龙4和-6的化合物中，完全延伸的构象被预测为最稳定的构象。另一方面，准延伸构象最适合n> 6的奇数尼龙-n甚至偶数尼龙-n。结果已经用在尼龙2-，-4中出现的分子内静电相互作用进行了解释。在残基的NH和C ＝ O基团之间为-6。 [参考：27]

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