The helix surface of sugar ring for tetrahydrofuran

Jin Li, Zhenghe Zhu

College of Materials and Chemical Engineering, Hainan University, Haikou, China.
Institutes of Atomic and Molecular Physics, Sichuan University, Chengdu, China.

DOI: 10.4236/ns.2014.64026                

Abstract

The present calculations of three geometry conformation for tetrahydrofuran (THF, C₄H₈O) using density functional theory lead to the energy level sequence E(C₁) < E(C_s) < E(C_2v), where, both the geometry symmetry C_2v and C_s 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.

Keywords

Coupled Cluster; Electronic Structure; Excited States

Conflicts of Interest

The authors declare no conflicts of interest.

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