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(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.
Highlights
Tetrahydrofuran (THF) called diethylene oxide or oxacyclopentane is a good solvent, and the study of its structure is a current focus for it can be as a moiety of nucleosides
The present calculation is based on the density functional theory (DFT) described above and used the B3P86 method of Eq.9 with basis set 6-311G**.The calculated energy with B3P86 is usually the lowest one
The C1 symmetry with ground state ( Χ 1Α ) is the equilibrium conformation of THF, we believe, for its energy is the lowest one and it is only possible without the negative harmonic frequency
Summary
Tetrahydrofuran (THF) called diethylene oxide or oxacyclopentane is a good solvent, and the study of its structure is a current focus for it can be as a moiety of nucleosides. It is well-known that a large amount of energy deposited in living cells by ionizing radiation is chan-. The dissociation of small DNA’s basic components as a function of incident energy of bombarding electrons has been shown to correlate to the measured DNA damage [1]. Been used to measure the structural correlation functions of liquid tetrahydrofuran at room temperature [10]. EX(ρ) and EC(ρ) are the exchange and correlation will be used for the presented DFT-SCF calculations
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