Theoretical study of the Sodium and potassium metal ion coordination to the adeninate anion at density function theory (DFT) and coupled cluster (CCSD) level of theory for the implicit solvent model and at the DFT level of theory for the explicit solvent model.
The density function theory (DFT) and coupled cluster (CCSD) log files of the optimized Na- and K-Ade complexes and the DFT logs files of the Na- and K-Ade-(DMSO)4 molecular systems were generated by and can be opened in the Gaussian program. Gaussian 09 was used for generating DFT log files and Gaussian 16 was used for CCSD log files. Wfx files were generated from formatted checkpoint files (formchk, fchk) using Atoms In Molecules (AimAll) program and can be used in the program Interacting Quatum Atoms (IQA) to generate sum files to calculate interaction energies used in the Reaction Energy Profile–Fragment Attributed Molecular System Energy Change (REP-FAMSEC) analysis. The REP-FAMSEC analysis was done using the Fragment Attributed Molecular System Energy Change (FAMSEC) program developed in-house.
