Phellandrenes and Some Species from Them - A DFT Treatment

Phellandrenes are naturally occurring cyclic dienes belonging to monoterpene class and have many medicinal applications. In the present study, some resonance stabilized radicals from α- β-phellandrene also closed shell structures those been investigated within constraints of density functional theory basis set employed. For structure optimizations closed-shell open-shell structures, B3LYP/6-311++G(d,p) UB3LYP/6-311++G(d,p) level theories adopted, respectively. All systems considered found be thermo chemically favorable electronically stable. Various structural, quantum chemical spectral properties them obtained discussed.