PES of C4H9 + structural isomers and determination of the global minima of XC3H6 + (X = LI TO BR)‎ via G3 calculations

Abstract EN

Three levels of theory, B3LYP / 6-311 + G**, MP2 (full)/6-31G* and G3, had been used to elucidate the energetic and structural relationships of XC3H6 + (X = Li to Br) isomers.

The B3LYP calculations had been replaced by MP4(SDTQ) / 6-31G(d,p) / / MP2(full) / 6-31G(d) in the determination of the potential energy surfaces, PES, for C4H9 + structural isomers.

This had been done to facilitate the comparison with the available published data.

The relative stabilities of local minima had been calculated.

Enthalpies of formation, Δ 298 oHf, , had been also determined via G3 method.

Comparison of the calculated Δ 298 oHf, values with the available experimental data reveals an excellent correlation between the two sets.

The obtained XC3H6 + global minima had been compared with those of XC2H4 + and XCH4B and the differences had been justified.