Orbital responses to methyl sites in CnH2n+2 (n = 16)

摘要: Orbital responses to methyl sites in CnH2n+2 (n = 1?6) are studied by B3LYP/TZVP based on the most stable geometries using B3LYP/aug-cc-pVTZ method. Vertical ionization energies produced SAOP/et-pVQZ model for complete valence space. The highest occupied molecular orbital (HOMO) investigations indicate p-electron profiles methane, ethane, propane, and n-butane. By increasing number of carbon?carbon bonds lower momentum regions, s, p-hybridized orbitals built display strong exchange correlation interactions space (P ? 0.50 a.u.). Meanwhile, relative intensities isomers show bonding dependence bonds, meaning that more electrons have contributed construction. study representative distribution further confirms structural changes lead evident electronic rearrangement over whole An analysis reveals isomer-dependent energy experiences an apparent shift inner However, such shifts greatly reduced outer opposite trend is found intermediate