Serdaroglu, GoncagulUludag, Nesimi2024-10-262024-10-2620200924-20311873-3697https://doi.org/10.1016/j.vibspec.2020.103156https://hdl.handle.net/20.500.12418/29164(+/-)-Dasycarpidone ((1R,5S)-12-ethyl-2-methyl-1,2,3,4,5,7-hexahydro-6H-1,5-methanoazocino[4,3-b]indol-6one) was investigated by using the quantum chemical calculations. All DFT-based analyses were performed by B3LYP, B3LYP-GD3BJ, and M06HF functionals. In addition to the structural and spectroscopic verification of the compound, the solvent effect on the electronic and physical properties was investigated in CHCl3 phase. HOMO& LUMO plots were visualized to represent the reactive site of the compound. NBO results revealed that the resonance interactions (n ->pi*) are a great role contributed to the lowering of the stabilization energy. 2009 Elsevier Ltd. All rights reserved.en10.1016/j.vibspec.2020.103156info:eu-repo/semantics/closedAccess(+/-)-DasycarpidoneIRNMRIntramolecular InteractionsChemical ReactivityArticle1112-s2.0-85094325662Q3WOS:000599675300008Q2