Theoretical approach for the equilibrium structures and relative energies of C7H7+ isomers and the transition states between o-, m-, and p-tolyl cations

摘要: The equilibrium structures for the ground and transition states of C 7H7 + isomers have been investigated using sophisticated ab initio quantum mechanical techniques with various basis sets. tropyrium benzyl cations fully optimized at DZP CCSD(T) levels theory. And o-, mand p-tolyl are up to DZ geometries between three tolyl CISD level SCF harmonic vibrational frequencies tropylium, benzyl, all real numbers, which confirm potential minima each unique imaginary TS1 TS2 true states. relative energy cation respect is predicted be 28.5 kJ/mol in good agreement previous theoretical predictions. 0 K heats formation, ΔH ° f0, 890, 1095, 1101, 1110 ortho-, meta-, para-tolyl by taking experimental value 919 as base level. stability order ortho < meta para predictions both magnitude order. barriers 51.2 kcal/mol rearrangement from o-tolyl m-tolyl 53.1 conversion p-toly.