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Ab Initio Investigation of Physicochemical, Thermodynamical and Spectroscopic Characteristics of Hydantoin Structures

Mohammad Ghorbanifaraz, Ahmad Jafari

The derivatives of imidazolidine-2,4-dione (hydantoins) are promising candidates inthe new era of medicines on account of their wide spread use inthe treatment of high blood pressure, cancer pain and attentiondeficit hyperactivity disorder. All geometries of structures, charge distribution and important thermodynamical parameters were full optimized and obtained at the HF and DFT level of theory using the standard 3-21 and 6-31 basis set under Gaussian98 program. On the other side, inter molecular interaction in three position in dimers one to three by using these methods were investigated. On the basis ofthese calculations, a considerable model with noticing many electronic and energetic characteristics of these complexes dimer molecules of hydan to in were proposed.