https://doi.org/10.55956/HUYG3105

Abstract. In this work quantum chemical approach was applied in order to investigate the electronic structure and certain properties of 2,6-difluoro-4-nitroaniline with a series of semi-empirical methods using the GAMESS software. Protic and aprotic Polarized Continuum solvent models were used to study the influence of the media to the electronic structure and geometry of the molecule. It has been found that calculations using solvent models make possibility to obtain more accurate results than for vacuum. The comparison of calculated results with the available XRD crystallographic data shows that all obtained values are within acceptable deviations.

Keywords: computational research, 2.6-difluoro-4-nitroaniline, theoretical study, semi-empirical calculations, quantum chemistry.

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