Experimental and Theoretical Studies of 2-(naphthalen-1-yl (piperidin-1-yl) methyl)phenol Compound


ULAŞ Y.

JOURNAL OF THE CHEMICAL SOCIETY OF PAKISTAN, vol.42, no.6, pp.818-826, 2020 (Journal Indexed in SCI) identifier identifier

  • Publication Type: Article / Article
  • Volume: 42 Issue: 6
  • Publication Date: 2020
  • Title of Journal : JOURNAL OF THE CHEMICAL SOCIETY OF PAKISTAN
  • Page Numbers: pp.818-826
  • Keywords: Alkylaminophenol, B3LYP, HOMO-LUMO, SPECTROSCOPIC FT-IR, MOLECULAR DOCKING, MANNICH REACTION, RAMAN, ALKYLAMINOPHENOLS, ANTIOXIDANT, ACIDS, HYDROXY, NMR

Abstract

The 2- (naphthalen-1-yl (piperidin-1-yl) methyl) phenol compound is an alkylaminophenol compound and has been experimentally synthesized by the Petasis reaction. In this study Structural analysis was carried out by FT-IR, NMR, UV-Vis spectroscopy. The high antioxidant value of the compound showed that it could be a potential biologically active drug. Theoretical data support all experimental analysis of the new compound. Comparisons were made by double method. For this purpose, DFT (B3LYP) and HF methods have been used with 6-311G ++ (d, p) set. Also, the compound's electronic and structural properties (bond lengths, bond angles and dihedral angles), the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO) energies, electrostatic potential (MEP), vibrational frequencies, Mulliken atomic charges, excitation energies, and oscillator strengths were calculated. As a result; the theoretical and experimental values were found to be compatible.