Ab initio study of neutral and cationic double bond systems containing group 15 elements

TL;DRAbstract

Within the scope of this work, we present a systematic ab initio study at various levels of theory for neutral double bond systems and their protonated derivatives containing group 15 elements.The structures of selected isomers for each system were optimized at the MP2 and QClSD levels of theory with pseudopotentials on all hetero atoms and valence basis sets of double-( quality (VDZPl).Vibrational frequencies were calculated in order to characterize the stationary points on the hypersurfaces as minima or transition states.Refined energies were obtained in CCSD(T) single-point calculations using splitted valence basis sets oftriple-( quality with polarization functions up to f (VTZp 1 ,2) .For the systems with either planar or trans-bent double bonds, the charge distributions together with the corresponding er and Jr populations were derived from NBO analyses.Double bond strengths and proton affinities (PA) were assessed by calculations ofthe reaction enthalpies for the corresponding d

Chat with Paper

AI Agents for this Paper