The helix surface of sugar ring for tetrahydrofuran

• 作者: Jin Li Zhenghe Zhu
• 来源期刊: 自然科学期刊(英文)
• 学科: 化学
• 关键词: Coupled CLUSTER Electronic Structure EXCITED STATES
• 年，卷（期）: 2014,（4）
• 页码范围: 219-225
• 页数: 7页
• 分类号: O6

摘要

The present calculations of three geometry conformation for tetrahydrofuran (THF, C4H8O) using density functional theory lead to the energy level sequence E(C1) E(Cs) E(C2v), where, both the geometry symmetry C2v and Cs are probably a transition structure. The C1 symmetry is the equilibrium conformation, for its energy is the lowest one and it is only possible without the negative harmonic frequency. In C1 conformation, the 4 of carbon atoms C and oxygen atom O constitute a curved surface or the helix surface. The tetrahydrofuran molecule can be as a simple prototype of deoxyribose and has been reviving a quite deal of interest in radiation damage research. It is well known that the sugar ring of deoxyribose is considered as a plane in most of the references. If the equilibrium conformation of THF is C1 symmetry with the helix surface, and for the same reason, the sugar ring of deoxyribose would be also the helix surface;this probably causes the double helix of DNA. It is hardly believed that the sugar ring is a plane in deoxyribose.