Topology of the Interconversion Pathway Networks of Cycloheptane Conformations and Those of Related n-Membered Rings

DOI PDF Web Site 参考文献76件

この論文をさがす

抄録

<jats:title>Abstract</jats:title> <jats:p>We, a collaboration group of mathematician and chemists, previously reported that the configuration space of n-membered alicyclic compounds (n = 5, 6, and 7) is diffeomorphic to (n − 4)-dimensional surface Sn−4 (S. Goto, K. Komatsu, Hiroshima Mathematical Journal201242, 115–126). In the present work, we spread concrete conformations and their interconversion pathway networks over a conformational scattering manifold, stochastically computing the optimized conformations of the alicyclic compounds (cyclopentane, cyclohexane, and cycloheptane). The conformational scattering manifold, namely “world map” of conformation, of these compounds depends on the degree of freedom in the endocyclic torsion angles. The present computational study confirmed that the world map of cyclohexane consists of a compact two-dimensional surface S2 equivalent to a traditional ring-puckering coordinate space. We then claim the world map of cycloheptane exists in a compact three-dimensional surface S3 (3-manifold). Since these series of studies rationalizes the world map of transformation of the cyclic compound containing small-, medium-, and large-size ring portions and their various connections, it might give an opportunity to improve such medicinal resources.</jats:p>

収録刊行物

参考文献 (76)*注記

もっと見る

関連プロジェクト

もっと見る

キーワード

詳細情報 詳細情報について

問題の指摘

ページトップへ