Thermochemical and spectral properties of adenosine (Mono, Di, Tri phosphate) by DFT

The thermochemical and spectral properties of adenosine phosphate were investigated in this study. To study their ground state and spectroscopic properties, the suggested compounds are designed using the Gauss View 5.0.8 program and then relaxed using the three parameters Lee-Yang-Parr B3LYP hybrid functional density functional theory DFT method with SDD basis sets using the Gaussian 09 package of programs. The Gibbs Free energy, zero-point energies, thermal enthalpies, and thermal energies were investigated. With the addition of phosphorous, the thermal energy, which specifies heat and entropy of the molecule, is enhanced, as for the spectral properties, the IR spectrum of adenosine phosphate compounds was drawn to know the types and number of vibrations, as well as to know the locations of the added groups.