Computational Study of Interaction (nickel or ferrous) With aliphatic thiol during deactivation in HDS of diesel fuel

[ CH3SH , (CH3)2S and CH3SC2H5 ] are small organic molecules which are important in petroleum chemistry[1]. In this study these compounds were optimized by Gaussian 98, then interaction between these compounds with Ni and Fe metals as catalyst in dehydrosulfurization reaction of oil petroleum was investigated [2]. The calculations were carried out at b3lyp/ (LanL2DZ, Ni, Fe; 6-31g, C, H, S) level. Structural parameters such as bond lengths and angles, spectral and thermodynamic parameters such as ∆G, ∆H, ∆S and logK and natural bond orbital s analysis have been reported. Structural results show geometry of complexes is trigonal pyramidal with a lone pair on sulfur. Energy calculations indicate that Fe is better than Ni as catalyst dehydrosulfurized [(CH3)2S > CH3SC2H5 > CH3SH ] . NBO analysis were used to study the stereo electronic interaction effects on the conformational properties and additional information about binding.

Keywords:

Gaussian 98 , HDS , Hydrodesulfurization , B3lyp/6-31g