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.

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

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