Description stereo-electronic (FT-IR, NMR, UV-Visible, NBO studies) using DFT/B3LYP/6-31G(d,p) of plectrornatin A, a neoclerodane diterpenoid isolated from Plectranthus ornatus.

Vol 8, 2021 - 143115
e-Poster
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Abstract

Plectrornatin A is a neoclerodane diterpenoid isolated from an acetone extract of Plectranthus ornatus. Using DFT/B3LYP/6-31G(d,p), the potential energy surface (PES) were obtained. The lower energy conformer was submitted to the calculations of FT-IR and NMR indicating a structure with high quality. The interactions of molecule were analyzed by NBO indicating interactions HOMO-LUMO in cetone ɑ-conjugated and interactions in groups OAc, COOMe and C=C.

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Institutions
  • 1 Federal Institute of Education, Science and Technology of South of Minas Gerais - IFSULDEMINAS
Track
  • 8. Molecular Modelling
Keywords
diterpene
electronic transitions
Molecular modeling
frontiers moleculars orbitals