The density functional theory study on the ionization potentials and electron affinities of cytosine-formamide complexes

Abstract

Accurate adiabatic and vertical ionization potentials (IPs) and valence electron affinity (EA) of cytosine and cytosine-formamide complexes have been determined using density functional theory B3LYP. Comparison has been made with the data from a recently published study, as well as earlier studies on cytosine. For cytosine-formamide complexes it is found that the hydrogen bond interactions between cytosine and formamide play a more important role in the process of electron attachment than in the process of electron detachment. Meanwhile, the hydrogen bond interactions facilitate the adiabatic electron detachment and attachment but have different effects on the vertical electron detachment and attachment with different positions of formamide.