preprints.org > chemistry and materials science > theoretical chemistry > doi: 10.20944/preprints201709.0141.v1

Preprint Article Version 1 Preserved in Portico This version is not peer-reviewed

Version 1 : Received: 27 September 2017 / Approved: 28 September 2017 / Online: 28 September 2017 (03:13:48 CEST)

We have studied the relative positions of the frontier levels determine the main electronic properties and reaction ability, there is important necessity to compare the MO of the purine and рyrimidine bases: adenine (A), guanine (G), cytosine (C), thymine (T) and uracil (U). The donor and acceptor properties are the fundamental characteristic of the conjugated molecules and can be quantitatively estimated by relative positions of the frontier molecular orbitals. The MO’s energies can be estimated experimentally or quantum-chemically. Analysis of the relative position of the frontier levels (calibrated by the energy gap) enables the investigation of the donor/acceptor properties of the RNA/DNA bases more detailed. The index φ0 is proposed for the quantitative quantum-chemical estimation of the donor ability of the conjugated molecules: it points on the shifting of the energy gap relative to the reference electron balanced system. The RNA/DNA bases divided strictly by two groups: predominantly donors (φ0 > 0.5) and predominantly acceptors (φ0 > 0.5). Each representative base of the first group forms the stable base pair the representative base of the second group the difference of indices Δφ0 should be optimal to enables the DNA replication.

purine and рyrimidine bases; donor/acceptor properties; quantum-chemical calculations; frontier levels; middle energy gap; parameter φ

Chemistry and Materials Science, Theoretical Chemistry

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