Abstract
Adiabatic and vertical ionization potentials (IPs) of cysteinamide in the gas phase and in solutions have been calculated with the density functional theory (B3LYP, B3P86) and ab initio HF methods using the 6-31+G* basis set, respectively. Six possible conformers of cysteinamide and its charged states have been optimized employing B3LYP/6-31+G* level. All the ionization potentials of the six cysteinamide conformers in our work are positive values no matter whether in the gas phase or in solutions, and decrease with increasing of dielectric constants in solutions. The spin density (p) on cationic states of cysteinamide conformers is mainly located on S3, N6 and O10 atoms. The positive charge is mostly distributed around the C7, S3 atoms and all hydrogen atoms.
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