Abstrakt

Experimental And Theoretical Study Of The IR-Spectrum Of Thioisonicotinamide (C2H2NC3H2CSN2)

J.C.Pinheiro, O.Treu Filho, M.de S.Farias, A.F.de Figueiredo, M.A.B.dos Santos, R.T.Kondo, R.A.de Souza, A.E.Mauro

The IR-spectrum of C2H2NC3H2CSN2 was studied with the use of experimental and theoretical methods. In theoretical study, the 5s and 6s5p basis sets, from literature, for H (2S) C (3P) and N (4S) atoms were used. For the S (3P) atom, we applied the Generator Coordinate Hartre-Fock (GCHF) method to build the 27s19p basis set which was contracted to 12s7p by the scheme of Dunning. Then, the basis set 12s7p was combined with 5s and 6s5p basis sets and their quality was evaluated in calculations of total energy, εHOMO and εHOMO-1 for C2H2NC3H2CSN2 in the HFRoothaan (HFR) method. The calculations were carried out at the DFT (B3LYP) level. The theoretical infrared spectrum of C1 symmetry (electronic state 1A) is in good accordance with the experimental one.